2-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)-5-methylbenzamide

• ChemBase编号: 539748
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1(C(=O)NC2CN(C(=O)C3CC3)CCC2)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC1CCCN(C1)C(=O)C1CC1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-11-4-7-15(18)14(9-11)16(21)19-13-3-2-8-20(10-13)17(22)12-5-6-12/h4,7,9,12-13H,2-3,5-6,8,10H2,1H3,(H,19,21)
• InChIKey: GFZAJVPKUNTLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)-5-methylbenzamide
• IUPAC传统名: 2-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)-5-methylbenzamide
• 别名: 2-chloro-N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.770211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6559274
• LogD (pH = 7.4): 2.6559277
• Log P: 2.655928
• 摩尔折射率: 86.7798 cm^3
• 极化性: 33.153854 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3