2-oxo-1-(2-phenylethyl)-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 714955
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(=O)n(c2c(n1CCc1ccccc1)ccc(c2)C(=O)O)CCN1CCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCN1CCCCC1)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-22(28)19-9-10-20-21(17-19)26(16-15-24-12-5-2-6-13-24)23(29)25(20)14-11-18-7-3-1-4-8-18/h1,3-4,7-10,17H,2,5-6,11-16H2,(H,27,28)
• InChIKey: RLJHRVFVBHBHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-(2-phenylethyl)-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-oxo-1-(2-phenylethyl)-3-[2-(piperidin-1-yl)ethyl]-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-oxo-1-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7982237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0586802
• LogD (pH = 7.4): 0.9817938
• Log P: 1.0609144
• 摩尔折射率: 113.0115 cm^3
• 极化性: 43.04633 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.27
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 7