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

• ChemBase编号: 736039
• 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(c2cc(ncn2)N)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncnc(c1)N)C(=O)O
• InChI: InChI=1S/C17H18F2N4O2/c18-12-3-2-11(13(19)6-12)8-17(16(24)25)4-1-5-23(9-17)15-7-14(20)21-10-22-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,24,25)(H2,20,21,22)
• InChIKey: LEXMEJFTENROBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8174872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9791721
• LogD (pH = 7.4): 0.60990584
• Log P: 0.95921874
• 摩尔折射率: 90.336 cm^3
• 极化性: 32.55477 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: 2.4
• LOG S: -3.4
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4