4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 462565
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H19ClN4O2/c20-14-3-1-13(2-4-14)11-19(18(25)26)6-9-24(10-7-19)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11H2,(H,25,26)(H,21,22,23)
• InChIKey: OYDWLLXEFDZGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.226165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8932962
• LogD (pH = 7.4): 1.4860718
• Log P: 1.868327
• 摩尔折射率: 100.8872 cm^3
• 极化性: 38.36451 Å^3
• 极化表面积: 82.11 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: 3.31
• LOG S: -4.33
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4