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

• ChemBase编号: 696077
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3(CC3)c3ccc(cc3)Cl)CC1)cccc2)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C26H28ClN3O2/c27-19-9-7-18(8-10-19)26(13-14-26)25(31)29-15-11-20(12-16-29)30-22-5-2-1-4-21(22)28-24(30)23-6-3-17-32-23/h1-2,4-5,7-10,20,23H,3,6,11-17H2
• InChIKey: BKFYGDBGLKRVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3375745
• LogD (pH = 7.4): 4.3767123
• Log P: 4.377237
• 摩尔折射率: 124.5679 cm^3
• 极化性: 49.7472 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -6.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4