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

• ChemBase编号: 522207
• 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(c2ncccn2)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H17F2N3O2/c18-13-4-3-12(14(19)9-13)10-17(15(23)24)5-1-8-22(11-17)16-20-6-2-7-21-16/h2-4,6-7,9H,1,5,8,10-11H2,(H,23,24)
• InChIKey: ZYJAYILKPQLOMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.974737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7841997
• LogD (pH = 7.4): 0.2253604
• Log P: 2.9818096
• 摩尔折射率: 84.9546 cm^3
• 极化性: 31.395496 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: 3.42
• LOG S: -4.16
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4