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

• ChemBase编号: 393962
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n(cc(n1)CN1CC(CC1)(C)C)C1CCN(C(=O)c2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)n1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)8-12-26(15-21)13-16-14-28(25-24-16)17-6-10-27(11-7-17)20(29)18-5-4-9-23-19(18)22-3/h4-5,9,14,17H,6-8,10-13,15H2,1-3H3,(H,22,23)
• InChIKey: XAWOFYUKTXNUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-(4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• 别名: 3-[(4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)carbonyl]-N-methylpyridin-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): -0.33568212
• LogD (pH = 7.4): 1.4826137
• Log P: 1.799308
• 摩尔折射率: 126.4928 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: 0.91
• LOG S: -2.87
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5