4-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 726580
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H21N3O3/c22-17(21-8-7-19-16(10-21)18(23)24)11-5-6-15-13(9-11)12-3-1-2-4-14(12)20-15/h5-6,9,16,19-20H,1-4,7-8,10H2,(H,23,24)
• InChIKey: KBDNSZAYHVJSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4555776
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7199147
• LogD (pH = 7.4): -0.83821744
• Log P: -0.7187619
• 摩尔折射率: 90.1153 cm^3
• 极化性: 35.358177 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -4.67
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2