4-(1H-imidazol-1-yl)-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase编号: 367031
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)NCCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16(24)18(22-13-10-19-14-22)7-11-21(12-8-18)17(25)20-9-6-15-4-2-1-3-5-15/h1-5,10,13-14H,6-9,11-12H2,(H,20,25)(H,23,24)
• InChIKey: NFUZPAQCQUIZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-{[(2-phenylethyl)amino]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7059612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.105743065
• LogD (pH = 7.4): -0.6115729
• Log P: 0.1313967
• 摩尔折射率: 92.6972 cm^3
• 极化性: 35.46517 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5