1-(1H-imidazol-2-ylmethyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 512190
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ncc[nH]1)Oc1ccccc1C
• InChI: InChI=1S/C17H21N3O3/c1-13-4-2-3-5-14(13)23-17(16(21)22)6-10-20(11-7-17)12-15-18-8-9-19-15/h2-5,8-9H,6-7,10-12H2,1H3,(H,18,19)(H,21,22)
• InChIKey: CLQAYCFORUJWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1811578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20439608
• LogD (pH = 7.4): -0.76057225
• Log P: -0.20970595
• 摩尔折射率: 86.0323 cm^3
• 极化性: 33.387814 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: 1.99
• LOG S: -5.27
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5