N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 736318
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [nH]1c2c(c3c1cc(C(=O)NCCN1CC(C(=O)N)CCC1)cc3)CCCC2
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C21H28N4O2/c22-20(26)15-4-3-10-25(13-15)11-9-23-21(27)14-7-8-17-16-5-1-2-6-18(16)24-19(17)12-14/h7-8,12,15,24H,1-6,9-11,13H2,(H2,22,26)(H,23,27)
• InChIKey: CWHJYBYQJUGHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.901483
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.86008924
• LogD (pH = 7.4): 0.91380554
• Log P: 1.803392
• 摩尔折射率: 106.7025 cm^3
• 极化性: 41.584087 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5