2-(3-fluoro-4-methoxyphenyl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 820477
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(N2CCC(Cn3nccc3)CC2)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H22FN3O3/c1-25-16-4-3-14(11-15(16)19)17(18(23)24)21-9-5-13(6-10-21)12-22-8-2-7-20-22/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3,(H,23,24)
• InChIKey: BRPBYVKLBNMMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• 别名: (3-fluoro-4-methoxyphenyl)[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8912516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44042057
• LogD (pH = 7.4): -0.46030998
• Log P: -0.44068173
• 摩尔折射率: 102.3526 cm^3
• 极化性: 34.91803 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.72
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6