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

• ChemBase编号: 768079
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCC1)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O/c27-22(24-15-20-8-1-2-11-23-20)19-7-4-12-26(17-19)21-9-13-25(14-10-21)16-18-5-3-6-18/h1-2,8,11,18-19,21H,3-7,9-10,12-17H2,(H,24,27)
• InChIKey: IIVVHUVBQMVDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1500425
• LogD (pH = 7.4): -1.7554361
• Log P: 1.6761457
• 摩尔折射率: 108.8625 cm^3
• 极化性: 42.81516 Å^3
• 极化表面积: 48.47 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: 1.95
• LOG S: -2.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6