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

• ChemBase编号: 332969
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(N2CCC(Cn3nccc3)CC2)C(=O)O)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(N1CCC(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-25-16-6-3-5-15(18(16)26-2)17(19(23)24)21-11-7-14(8-12-21)13-22-10-4-9-20-22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3,(H,23,24)
• InChIKey: IPXNXKFYLIPHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8302018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.742026
• LogD (pH = 7.4): -0.75500906
• Log P: -0.7422581
• 摩尔折射率: 108.5994 cm^3
• 极化性: 37.7458 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.65
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7