1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 764010
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nccn1CC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-3-22-13-10-20-17(22)14-21-11-8-19(9-12-21,18(23)24)26-16-7-5-4-6-15(16)25-2/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: OKSOEJSOLGZVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9576771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5077147
• LogD (pH = 7.4): -0.989637
• Log P: -0.5143815
• 摩尔折射率: 97.0996 cm^3
• 极化性: 37.75441 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: 2.12
• LOG S: -5.7
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7