1-(1H-imidazole-2-carbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 541491
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C(=O)(c1ncc[nH]1)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncc[nH]1)Oc1ccccc1C
• InChI: InChI=1S/C17H19N3O4/c1-12-4-2-3-5-13(12)24-17(16(22)23)6-10-20(11-7-17)15(21)14-18-8-9-19-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,19)(H,22,23)
• InChIKey: IVOGYWHWLUZCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7255325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5397468
• LogD (pH = 7.4): -1.9580401
• Log P: 0.91359764
• 摩尔折射率: 86.5116 cm^3
• 极化性: 32.9193 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4