2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 751500
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(N2CCC(Cn3cncc3)CC2)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCC(CC1)Cn1cncc1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O4/c1-14-10-16(19(27-3)17(11-14)26-2)18(20(24)25)23-7-4-15(5-8-23)12-22-9-6-21-13-22/h6,9-11,13,15,18H,4-5,7-8,12H2,1-3H3,(H,24,25)
• InChIKey: LJBKOMZEWXFSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)[4-(imidazol-1-ylmethyl)piperidin-1-yl]acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2207847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0492321
• LogD (pH = 7.4): -0.46309304
• Log P: -0.4344195
• 摩尔折射率: 102.5887 cm^3
• 极化性: 39.512142 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: 2.14
• LOG S: -5.82
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7