N-methyl-3-(4-{4-[(3-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 485292
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n(cc(n1)CN1CC(CCC1)C)C1CCN(C(=O)c2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC(C1)C
• InChI: InChI=1S/C21H31N7O/c1-16-5-4-10-26(13-16)14-17-15-28(25-24-17)18-7-11-27(12-8-18)21(29)19-6-3-9-23-20(19)22-2/h3,6,9,15-16,18H,4-5,7-8,10-14H2,1-2H3,(H,22,23)
• InChIKey: DECRHONHCLIDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-{4-[(3-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-(4-{4-[(3-methylpiperidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-3-[(4-{4-[(3-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.863575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3028427
• LogD (pH = 7.4): 1.5308219
• Log P: 1.8658758
• 摩尔折射率: 126.6957 cm^3
• 极化性: 42.944397 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.91
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5