1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 484613
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C24H26ClN3O2/c1-16-14-19(25)9-10-20(16)24(30)18-6-5-12-27(15-18)23(29)11-13-28-17(2)26-21-7-3-4-8-22(21)28/h3-4,7-10,14,18H,5-6,11-13,15H2,1-2H3
• InChIKey: ABCWZEIDHWTANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456787
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.380928
• LogD (pH = 7.4): 4.038725
• Log P: 4.0623736
• 摩尔折射率: 118.5965 cm^3
• 极化性: 46.735416 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5