2-(2-methoxy-6-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 404117
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(n(ccn1)C)C1CCN(Cc2c(OC(C(=O)O)C)c(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H27N3O4/c1-14(20(24)25)27-18-16(5-4-6-17(18)26-3)13-23-10-7-15(8-11-23)19-21-9-12-22(19)2/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,24,25)
• InChIKey: DJKJSQVZEBPWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-6-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-methoxy-6-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-methoxy-6-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4349158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1297061
• LogD (pH = 7.4): -0.23125964
• Log P: -0.2769697
• 摩尔折射率: 102.194 cm^3
• 极化性: 39.51227 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: 1.19
• LOG S: -5.01
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7