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

• ChemBase编号: 628347
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N7O/c30-22(20-16-29(26-25-20)15-14-27-10-4-1-5-11-27)28-12-8-17(9-13-28)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-7,16-17H,1,4-5,8-15H2,(H,23,24)
• InChIKey: MAJWIWOVFRWAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-[1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.755611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.898941
• LogD (pH = 7.4): 1.0402778
• Log P: 2.2521086
• 摩尔折射率: 127.1267 cm^3
• 极化性: 45.097633 Å^3
• 极化表面积: 82.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.87
• 极化表面积: 82.94 Å^2