4-(1H-imidazol-1-yl)-1-[(2-methoxy-4-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 711763
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(cc(cc2)C)OC)CC1
• Canonical SMILES: COc1cc(C)ccc1CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H23N3O3/c1-14-3-4-15(16(11-14)24-2)12-20-8-5-18(6-9-20,17(22)23)21-10-7-19-13-21/h3-4,7,10-11,13H,5-6,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: VYNBQBCBQAXOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(2-methoxy-4-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(2-methoxy-4-methylphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(2-methoxy-4-methylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0909057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1672269
• LogD (pH = 7.4): -0.5833999
• Log P: -0.6188297
• 摩尔折射率: 91.602 cm^3
• 极化性: 35.22124 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5