1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 525696
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)C2CCCCC2)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H36N4O2/c29-23(26-17-21-10-4-5-13-25-21)20-9-6-14-28(18-20)22-11-15-27(16-12-22)24(30)19-7-2-1-3-8-19/h4-5,10,13,19-20,22H,1-3,6-9,11-12,14-18H2,(H,26,29)
• InChIKey: NZRHQAJWFJNMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclohexylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6013243
• LogD (pH = 7.4): -0.28660658
• Log P: 1.7913963
• 摩尔折射率: 117.7929 cm^3
• 极化性: 46.173782 Å^3
• 极化表面积: 65.54 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: 1.95
• LOG S: -2.57
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5