N-ethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]piperidine-1-carboxamide

• ChemBase编号: 377701
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H30N4O2/c1-5-22-21(27)25-8-6-16(7-9-25)24-19(26)12-17-15(4)23-20-14(3)10-13(2)11-18(17)20/h10-11,16,23H,5-9,12H2,1-4H3,(H,22,27)(H,24,26)
• InChIKey: ISFMQGUOMPXXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.35276
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8535324
• LogD (pH = 7.4): 1.8535326
• Log P: 1.8535326
• 摩尔折射率: 108.4474 cm^3
• 极化性: 42.05718 Å^3
• 极化表面积: 77.23 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: 2
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4