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

• ChemBase编号: 421555
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(ncc2)N)CC1)CN1CC(CC1)(C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)6-10-26(15-21)13-18-14-28(25-24-18)12-16-4-8-27(9-5-16)20(29)17-3-7-23-19(22)11-17/h3,7,11,14,16H,4-6,8-10,12-13,15H2,1-2H3,(H2,22,23)
• InChIKey: XQPYGKWJROJDFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82874715
• LogD (pH = 7.4): 0.93830305
• Log P: 1.3082047
• 摩尔折射率: 125.8174 cm^3
• 极化性: 42.86488 Å^3
• 极化表面积: 93.17 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: 0.71
• LOG S: -2.71
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5