4-[(4-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase编号: 846836
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(N3CCC(C(=O)O)(Cc4ccc(Cl)cc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c19-13-3-1-12(2-4-13)9-18(17(25)26)5-7-24(8-6-18)16-14-15(21-10-20-14)22-11-23-16/h1-4,10-11H,5-9H2,(H,25,26)(H,20,21,22,23)
• InChIKey: POTJUBVCZQXKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.022618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6883863
• LogD (pH = 7.4): 0.11256347
• Log P: 1.9829758
• 摩尔折射率: 98.7112 cm^3
• 极化性: 37.50771 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: 3.59
• LOG S: -4.58
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4