3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 740587
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(CN(c2c(c(ncn2)C)C)CCC1)(C(=O)O)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncnc(c1C)C)C(=O)O
• InChI: InChI=1S/C19H21F2N3O2/c1-12-13(2)22-11-23-17(12)24-7-3-6-19(10-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,25,26)
• InChIKey: BFJBTDKPYUROJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(2,4-difluorobenzyl)-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9674006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2023797
• LogD (pH = 7.4): 0.9641766
• Log P: 2.2986112
• 摩尔折射率: 94.9548 cm^3
• 极化性: 34.89437 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.21
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4