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

• ChemBase编号: 779916
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: C1(CN(c2c3c(ncn2)[nH]cc3)CCC1)(C(=O)O)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H18F2N4O2/c20-13-3-2-12(15(21)8-13)9-19(18(26)27)5-1-7-25(10-19)17-14-4-6-22-16(14)23-11-24-17/h2-4,6,8,11H,1,5,7,9-10H2,(H,26,27)(H,22,23,24)
• InChIKey: YNIRCBYESAWATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.099899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7122289
• LogD (pH = 7.4): 1.3066458
• Log P: 1.68808
• 摩尔折射率: 96.3612 cm^3
• 极化性: 35.89847 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: 2.88
• LOG S: -3.98
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4