3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid

• ChemBase编号: 364297
• 分子式: C18H22ClNO3
• 平均质量: 335.82518
• 单一同位素质量: 335.12882125
• SMILES: C1(CN(C(=O)C2CCC2)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H22ClNO3/c19-15-7-1-4-13(10-15)11-18(17(22)23)8-3-9-20(12-18)16(21)14-5-2-6-14/h1,4,7,10,14H,2-3,5-6,8-9,11-12H2,(H,22,23)
• InChIKey: ROIQVJZEAIELLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-cyclobutanecarbonylpiperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(cyclobutylcarbonyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3488426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4298954
• LogD (pH = 7.4): 0.6819698
• Log P: 3.6088784
• 摩尔折射率: 88.4892 cm^3
• 极化性: 34.580856 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: 3.47
• LOG S: -4.61
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4