1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 680108
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C(Cc2ccc(cc2)C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cc1ccc(cc1)C)C)NCc1cccnc1
• InChI: InChI=1S/C27H38N4O/c1-21-5-7-23(8-6-21)18-22(2)30-16-11-26(12-17-30)31-14-9-25(10-15-31)27(32)29-20-24-4-3-13-28-19-24/h3-8,13,19,22,25-26H,9-12,14-18,20H2,1-2H3,(H,29,32)
• InChIKey: LGXJKRMMBOYLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[1-methyl-2-(4-methylphenyl)ethyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.424667
• LogD (pH = 7.4): 0.18773791
• Log P: 3.1567512
• 摩尔折射率: 131.8233 cm^3
• 极化性: 51.163452 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7