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

• ChemBase编号: 486419
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H27N7O/c27-19(25-13-11-24(12-14-25)17-4-8-20-9-5-17)18-15-26(23-22-18)10-6-16-3-1-2-7-21-16/h4-5,8-9,15-16,21H,1-3,6-7,10-14H2
• InChIKey: VVUFIRMQQNJFBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3856404
• LogD (pH = 7.4): -2.8216927
• Log P: 0.83032966
• 摩尔折射率: 115.6119 cm^3
• 极化性: 39.197628 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: -0.99
• LOG S: -2.36
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5