2-{5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 432208
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C18H19F2N3O4/c1-27-17-13(19)3-2-12(16(17)20)18(26)23-6-4-10(5-7-23)14-8-11(21-22-14)9-15(24)25/h2-3,8,10H,4-7,9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: DCHYQXKOEREVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.05962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38383538
• LogD (pH = 7.4): -1.2862265
• Log P: 1.83999
• 摩尔折射率: 93.1889 cm^3
• 极化性: 34.335598 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.58
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5