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

• ChemBase编号: 343361
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(CN(c2c3c(ncn2)[nH]cc3)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c20-15-5-2-1-4-13(15)10-19(18(25)26)7-3-9-24(11-19)17-14-6-8-21-16(14)22-12-23-17/h1-2,4-6,8,12H,3,7,9-11H2,(H,25,26)(H,21,22,23)
• InChIKey: CITUEXZEQHNALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2163854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5871577
• LogD (pH = 7.4): 1.1793611
• Log P: 1.5622356
• 摩尔折射率: 96.1448 cm^3
• 极化性: 36.168488 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: 2.79
• LOG S: -3.77
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4