2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 816966
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H21ClN2O3/c1-14-12-16(22)9-10-18(14)19(25)15-6-5-11-24(13-15)21(27)20(26)23-17-7-3-2-4-8-17/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,23,26)
• InChIKey: MWDHQIVQGSHTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9116824
• LogD (pH = 7.4): 3.9116268
• Log P: 3.911683
• 摩尔折射率: 106.2225 cm^3
• 极化性: 40.030964 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4