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

• ChemBase编号: 624203
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C20H29N7O/c28-20(19-16-27(24-23-19)15-18-2-1-6-22-14-18)26-12-10-25(11-13-26)9-5-17-3-7-21-8-4-17/h3-4,7-8,16,18,22H,1-2,5-6,9-15H2
• InChIKey: DSARSQDGAMHFRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.959366
• LogD (pH = 7.4): -2.336118
• Log P: 0.49256992
• 摩尔折射率: 119.9546 cm^3
• 极化性: 41.34235 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.86
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6