N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 313703
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N(C(=O)C1CCN(C2CCN(CC2)C)CC1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C22H34N4O/c1-16-4-3-5-20(23-16)21(17-6-7-17)24-22(27)18-8-14-26(15-9-18)19-10-12-25(2)13-11-19/h3-5,17-19,21H,6-15H2,1-2H3,(H,24,27)
• InChIKey: ICTFPMHUJRWTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1'-methyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.619266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7356212
• LogD (pH = 7.4): -1.3199366
• Log P: 1.418996
• 摩尔折射率: 108.7523 cm^3
• 极化性: 42.73728 Å^3
• 极化表面积: 48.47 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: 1.61
• LOG S: -1.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5