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

• ChemBase编号: 709553
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc(N)ccn2)CCC1)CN1C(CCC1)(C)C
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)7-4-10-27(21)14-18-15-28(25-24-18)13-16-5-3-9-26(12-16)20(29)19-11-17(22)6-8-23-19/h6,8,11,15-16H,3-5,7,9-10,12-14H2,1-2H3,(H2,22,23)
• InChIKey: MAHBKTGBNIJRDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4074142
• LogD (pH = 7.4): 0.4412708
• Log P: 1.0953321
• 摩尔折射率: 125.2204 cm^3
• 极化性: 42.94495 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