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

• ChemBase编号: 621251
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H21F2N3O2/c1-12-10-22-13(2)17(23-12)24-7-3-6-19(11-24,18(25)26)9-14-4-5-15(20)8-16(14)21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,25,26)
• InChIKey: LPXGOTVSCREXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.42
• 极化表面积: 66.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.016297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6397284
• LogD (pH = 7.4): -0.008411528
• Log P: 2.9576359
• 摩尔折射率: 93.527 cm^3
• 极化性: 34.89674 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4