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

• ChemBase编号: 832471
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: C1(C(=O)O)(CN(c2nc(ncc2)N)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ccnc(n1)N)C(=O)O
• InChI: InChI=1S/C17H18F2N4O2/c18-12-3-2-11(13(19)8-12)9-17(15(24)25)5-1-7-23(10-17)14-4-6-21-16(20)22-14/h2-4,6,8H,1,5,7,9-10H2,(H,24,25)(H2,20,21,22)
• InChIKey: DBNZHOAHTWCGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8442569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5554689
• LogD (pH = 7.4): 1.217163
• Log P: 1.5374874
• 摩尔折射率: 89.9685 cm^3
• 极化性: 32.558575 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 2.43
• LOG S: -3.42
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4