2-(3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 605025
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)C1CN(CC(=O)N)CCC1)C2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-13-4-5-17-15(9-13)16-11-24(8-6-18(16)22-17)20(26)14-3-2-7-23(10-14)12-19(21)25/h4-5,9,14,22H,2-3,6-8,10-12H2,1H3,(H2,21,25)
• InChIKey: JFMJNPSNKBHHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.641213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2046986
• LogD (pH = 7.4): 0.43754297
• Log P: 0.7984824
• 摩尔折射率: 101.7762 cm^3
• 极化性: 40.032528 Å^3
• 极化表面积: 82.43 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 3