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

• ChemBase编号: 685504
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: C1(C(=O)O)(CN(c2nccnc2)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C17H17F2N3O2/c18-13-3-2-12(14(19)8-13)9-17(16(23)24)4-1-7-22(11-17)15-10-20-5-6-21-15/h2-3,5-6,8,10H,1,4,7,9,11H2,(H,23,24)
• InChIKey: ZXSYQAYTWXESNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7848792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1664897
• LogD (pH = 7.4): -0.38275152
• Log P: 2.7887979
• 摩尔折射率: 84.344 cm^3
• 极化性: 31.392422 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: 2.57
• LOG S: -3.43
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4