3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 700392
• 分子式: C18H21F2NO4
• 平均质量: 353.3604464
• 单一同位素质量: 353.1438646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21F2NO4/c1-25-13-6-5-12(14(19)15(13)20)16(22)21-8-2-7-18(10-21,17(23)24)9-11-3-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,23,24)
• InChIKey: IURCGZFHBRUFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7803307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1752357
• LogD (pH = 7.4): -0.37487268
• Log P: 2.8964338
• 摩尔折射率: 86.5031 cm^3
• 极化性: 32.67564 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.68
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5