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

• ChemBase编号: 840464
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H20N4O3/c1-18-6-2-13(11-18)10-14(21)19-7-3-16(4-8-19,15(22)23)20-9-5-17-12-20/h2,5-6,9,11-12H,3-4,7-8,10H2,1H3,(H,22,23)
• InChIKey: HUZYBLGHSNZCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6926808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6598516
• LogD (pH = 7.4): -1.3770351
• Log P: -0.63445467
• 摩尔折射率: 84.1336 cm^3
• 极化性: 31.978418 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.0
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4