N-(1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyridin-2-amine

• ChemBase编号: 406978
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C20H29N7O/c28-20(18-15-27(25-24-18)14-9-16-5-1-3-10-21-16)26-12-7-17(8-13-26)23-19-6-2-4-11-22-19/h2,4,6,11,15-17,21H,1,3,5,7-10,12-14H2,(H,22,23)
• InChIKey: FTVXRONJEVBQQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2525966
• LogD (pH = 7.4): -1.9106667
• Log P: 0.969208
• 摩尔折射率: 121.0916 cm^3
• 极化性: 41.03994 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.24
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6