5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 453116
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C20H22N4O4/c25-18(24-10-5-13-3-1-2-4-15(13)11-24)14-6-8-23(9-7-14)19(26)16-17(20(27)28)22-12-21-16/h1-4,12,14H,5-11H2,(H,21,22)(H,27,28)
• InChIKey: QCTQMGMRZRKICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3281229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1203192
• LogD (pH = 7.4): -2.5203311
• Log P: 0.19118048
• 摩尔折射率: 102.566 cm^3
• 极化性: 38.306595 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.8
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3