4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid

• ChemBase编号: 403803
• 分子式: C18H22ClNO3
• 平均质量: 335.82518
• 单一同位素质量: 335.12882125
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)O)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Cc1ccccc1Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H22ClNO3/c19-15-7-2-1-4-14(15)12-18(17(22)23)8-10-20(11-9-18)16(21)13-5-3-6-13/h1-2,4,7,13H,3,5-6,8-12H2,(H,22,23)
• InChIKey: QJHNGSBGOQCTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-4-carboxylic acid
• 别名: 4-(2-chlorobenzyl)-1-(cyclobutylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.365534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2894945
• LogD (pH = 7.4): 0.5386371
• Log P: 3.452971
• 摩尔折射率: 88.6432 cm^3
• 极化性: 34.58326 Å^3
• 极化表面积: 57.61 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: 3.43
• LOG S: -4.58
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4