1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 593819
• 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(CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H23N3O3/c1-14-19-8-11-21(14)18(17(22)23)6-9-20(10-7-18)13-15-4-3-5-16(12-15)24-2/h3-5,8,11-12H,6-7,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: ILTCNHMJQUAPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-methoxybenzyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.19135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0517266
• LogD (pH = 7.4): -1.0778552
• Log P: -1.038524
• 摩尔折射率: 91.0015 cm^3
• 极化性: 35.220673 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