3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide

• ChemBase ID: 656755
• Molecular Formular: C32H45FN4O2
• Molecular Mass: 536.7237032
• Monoisotopic Mass: 536.35265492
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2)CCO
• InChI: InChI=1S/C32H45FN4O2/c1-2-14-36(20-21-38)32(39)12-11-27-24-37(28-22-25-7-3-4-8-26(25)23-28)15-13-30(27)34-16-18-35(19-17-34)31-10-6-5-9-29(31)33/h3-10,27-28,30,38H,2,11-24H2,1H3/t27-,30+/m0/s1
• InChIKey: MBGZYWFOXIKSEX-BHBYDHKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-propylpropanamide
• Synonyms: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-hydroxyethyl)-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32409692
• LogD (pH = 7.4): 1.758724
• Log P: 4.0885644
• Molar Refractivity: 157.0159 cm^3
• Polarizability: 60.08449 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.72
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 8