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

• ChemBase编号: 365719
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]c(n1)C)Oc1ccccc1C
• InChI: InChI=1S/C18H23N3O3/c1-13-5-3-4-6-16(13)24-18(17(22)23)7-9-21(10-8-18)12-15-11-19-14(2)20-15/h3-6,11H,7-10,12H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: UDOQXICGIWMQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1871665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4786407
• LogD (pH = 7.4): -0.6571962
• Log P: -0.45466775
• 摩尔折射率: 90.6238 cm^3
• 极化性: 35.14852 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.28
• LOG S: -4.76
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5