3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase ID: 843352
• Molecular Formular: C37H45FN4O2
• Molecular Mass: 596.7772032
• Monoisotopic Mass: 596.35265492
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C37H45FN4O2/c1-44-36-10-6-5-9-35(36)41-25-23-40(24-26-41)34-19-20-39(27-29-7-3-2-4-8-29)28-32(34)13-16-37(43)42-21-17-31(18-22-42)30-11-14-33(38)15-12-30/h2-12,14-15,17,32,34H,13,16,18-28H2,1H3/t32-,34+/m0/s1
• InChIKey: YXZDDCHXXFNTIS-UZNNEEJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• Synonyms: 1-((3S*,4R*)-1-benzyl-3-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-4-piperidinyl)-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0279763
• LogD (pH = 7.4): 3.599196
• Log P: 5.5135984
• Molar Refractivity: 177.661 cm^3
• Polarizability: 67.889725 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -6.34
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 8