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

• ChemBase编号: 505333
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H23N3O3/c1-14-19-9-12-21(14)18(17(22)23)7-10-20(11-8-18)13-15-5-3-4-6-16(15)24-2/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: DAKRENVPRQJIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-methoxybenzyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1563978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.015654
• LogD (pH = 7.4): -1.0138825
• Log P: -0.99023443
• 摩尔折射率: 91.0015 cm^3
• 极化性: 35.220882 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: 1.52
• LOG S: -4.97
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5