N-cyclopropyl-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 369839
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(nc1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-15-4-5-16(13-22-15)21(27)24-11-8-19(9-12-24)25-10-2-3-17(14-25)20(26)23-18-6-7-18/h4-5,13,17-19H,2-3,6-12,14H2,1H3,(H,23,26)
• InChIKey: LYSIVWUXIKHFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(6-methylpyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.589053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0634143
• LogD (pH = 7.4): -1.6852558
• Log P: 0.32305822
• 摩尔折射率: 104.9735 cm^3
• 极化性: 40.363976 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4