1-(carbamoylmethyl)-N-cycloheptyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 640351
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCCC1)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c22-20(26)16-24-12-6-8-18(15-24)21(27)25(14-17-7-5-11-23-13-17)19-9-3-1-2-4-10-19/h5,7,11,13,18-19H,1-4,6,8-10,12,14-16H2,(H2,22,26)
• InChIKey: NYUXXVWXFCETNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-cycloheptyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-cycloheptyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-cycloheptyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.819917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4952782
• LogD (pH = 7.4): 1.1702491
• Log P: 1.4812777
• 摩尔折射率: 105.8093 cm^3
• 极化性: 41.377243 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.59
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6