3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 657612
• Molecular Formular: C30H43N5O2
• Molecular Mass: 505.69472
• Monoisotopic Mass: 505.34167564
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)N2CCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C30H43N5O2/c1-37-29-11-4-3-10-28(29)34-21-19-33(20-22-34)27-14-18-32(24-26-9-5-6-15-31-26)23-25(27)12-13-30(36)35-16-7-2-8-17-35/h3-6,9-11,15,25,27H,2,7-8,12-14,16-24H2,1H3/t25-,27+/m0/s1
• InChIKey: XKUSVROCZRHWMS-AHKZPQOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• Synonyms: 1-(2-methoxyphenyl)-4-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(2-pyridinylmethyl)-4-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5718639
• LogD (pH = 7.4): 1.6702783
• Log P: 2.9248114
• Molar Refractivity: 149.4259 cm^3
• Polarizability: 57.911858 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -3.29
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7