1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 479899
• 分子式: C27H25ClN4O
• 平均质量: 456.9666
• 单一同位素质量: 456.17168912
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3(CC3)c3ccc(cc3)Cl)CC1)cccc2)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C27H25ClN4O/c28-20-10-8-19(9-11-20)27(14-15-27)26(33)31-17-12-21(13-18-31)32-24-7-2-1-5-22(24)30-25(32)23-6-3-4-16-29-23/h1-11,16,21H,12-15,17-18H2
• InChIKey: XTORWSUBYHSLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-2-(pyridin-2-yl)-1,3-benzodiazole
• 别名: 1-(1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-piperidinyl)-2-(2-pyridinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0033255
• LogD (pH = 7.4): 5.0034857
• Log P: 5.003488
• 摩尔折射率: 138.9602 cm^3
• 极化性: 51.821136 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -6.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4