1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 661573
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C2CCN(CC2)C2CCCCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H36N4O/c28-23(25-18-19-5-4-12-24-17-19)20-8-13-26(14-9-20)22-10-15-27(16-11-22)21-6-2-1-3-7-21/h4-5,12,17,20-22H,1-3,6-11,13-16,18H2,(H,25,28)
• InChIKey: QIOGPXITKJJUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-cyclohexyl-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.762981
• LogD (pH = 7.4): -1.3691742
• Log P: 2.0128908
• 摩尔折射率: 114.0099 cm^3
• 极化性: 44.65823 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.02
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5