N-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 700514
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N3O/c1-3-22-10-6-7-15(13-22)12-20-19(23)11-17-14(2)21-18-9-5-4-8-16(17)18/h4-5,8-9,15,21H,3,6-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: FHDDKHHNSFFKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.922392
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0793316
• LogD (pH = 7.4): 0.40689874
• Log P: 2.2118225
• 摩尔折射率: 95.2396 cm^3
• 极化性: 37.755634 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.43
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5