3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase编号: 790380
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(N3CC(C(=O)O)(Cc4cc(Cl)ccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-13-4-1-3-12(7-13)8-18(17(25)26)5-2-6-24(9-18)16-14-15(21-10-20-14)22-11-23-16/h1,3-4,7,10-11H,2,5-6,8-9H2,(H,25,26)(H,20,21,22,23)
• InChIKey: ZOQZNTOVFJLKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0024095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.829125
• LogD (pH = 7.4): 0.2584191
• Log P: 2.1253035
• 摩尔折射率: 98.5572 cm^3
• 极化性: 37.5081 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: 3.62
• LOG S: -4.61
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4