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

• ChemBase编号: 381373
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)NCc1ccccn1
• InChI: InChI=1S/C17H26N4O/c22-17(20-12-15-5-1-2-8-19-15)14-4-3-11-21(13-14)16-6-9-18-10-7-16/h1-2,5,8,14,16,18H,3-4,6-7,9-13H2,(H,20,22)
• InChIKey: HQOFHZCAKOZAOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4208555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7821217
• LogD (pH = 7.4): -3.586973
• Log P: 0.06795179
• 摩尔折射率: 87.0248 cm^3
• 极化性: 34.33005 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.49
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4