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

• ChemBase编号: 412279
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(N3CCC(C(=O)O)(Cc4ccc(cc4)OC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc(cc1)CC1(CCN(CC1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-27-14-4-2-13(3-5-14)10-19(18(25)26)6-8-24(9-7-19)17-15-16(21-11-20-15)22-12-23-17/h2-5,11-12H,6-10H2,1H3,(H,25,26)(H,20,21,22,23)
• InChIKey: CQELIIPPSXTDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9528127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8557438
• LogD (pH = 7.4): -0.69392204
• Log P: 1.2029271
• 摩尔折射率: 100.3696 cm^3
• 极化性: 38.14551 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.97
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5