1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase编号: 597493
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C(=O)(N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1)c1cocc1
• Canonical SMILES: O=C(c1ccoc1)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c32-29(27-14-18-33-22-27)31-15-4-5-24(20-31)21-34-28-10-8-23(9-11-28)19-30-16-12-26(13-17-30)25-6-2-1-3-7-25/h1-3,6-11,14,18,22,24,26H,4-5,12-13,15-17,19-21H2
• InChIKey: OAWDAVOESCIJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC传统名: 1-[(4-{[1-(furan-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• 别名: 1-(3-furoyl)-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5812984
• LogD (pH = 7.4): 3.1781898
• Log P: 4.7784386
• 摩尔折射率: 135.4749 cm^3
• 极化性: 51.98642 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.57
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7