1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 369646
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(C(=O)CCC2CCCCC2)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCC1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C26H40N4O2/c31-25(9-8-21-5-2-1-3-6-21)30-17-12-24(13-18-30)29-15-10-23(11-16-29)26(32)28-20-22-7-4-14-27-19-22/h4,7,14,19,21,23-24H,1-3,5-6,8-13,15-18,20H2,(H,28,32)
• InChIKey: YZFBKMROXKUGGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1948395
• LogD (pH = 7.4): 0.3335009
• Log P: 2.1871872
• 摩尔折射率: 127.6452 cm^3
• 极化性: 49.856544 Å^3
• 极化表面积: 65.54 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: 1.09
• LOG S: -4.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7