3-[(2,4-difluorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase编号: 612624
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: C1(CN(c2c3c([nH]cn3)ncn2)CCC1)(C(=O)O)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H17F2N5O2/c19-12-3-2-11(13(20)6-12)7-18(17(26)27)4-1-5-25(8-18)16-14-15(22-9-21-14)23-10-24-16/h2-3,6,9-10H,1,4-5,7-8H2,(H,26,27)(H,21,22,23,24)
• InChIKey: SUJJACXPMSWFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• 别名: 3-(2,4-difluorobenzyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9182007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4255055
• LogD (pH = 7.4): -0.11263254
• Log P: 1.7897645
• 摩尔折射率: 94.1852 cm^3
• 极化性: 35.069828 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.23
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4