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

• ChemBase编号: 386014
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: C1(CN(c2c3c(ncn2)[nH]cc3)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H19ClN4O2/c20-14-4-1-3-13(9-14)10-19(18(25)26)6-2-8-24(11-19)17-15-5-7-21-16(15)22-12-23-17/h1,3-5,7,9,12H,2,6,8,10-11H2,(H,25,26)(H,21,22,23)
• InChIKey: BQZUWYSPKAVLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2040443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0464587
• LogD (pH = 7.4): 1.6388961
• Log P: 2.021611
• 摩尔折射率: 100.7332 cm^3
• 极化性: 38.3649 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: 3.33
• LOG S: -4.35
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4