2-(2,6-dimethoxypyridin-3-yl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 696458
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCC(Cn2nccc2)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCC(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-25-15-5-4-14(17(20-15)26-2)16(18(23)24)21-10-6-13(7-11-21)12-22-9-3-8-19-22/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,23,24)
• InChIKey: SGMFWVXMPHGNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.1581829
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.76973855
• LogD (pH = 7.4): -0.80927193
• Log P: -0.7697925
• 摩尔折射率: 107.0695 cm^3
• 极化性: 36.881462 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.52
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7