N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 414828
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1c(C)[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C21H28N4O/c1-3-25-10-7-16(8-11-25)13-21(26)23-9-6-18-15(2)24-20-5-4-17(14-22)12-19(18)20/h4-5,12,16,24H,3,6-11,13H2,1-2H3,(H,23,26)
• InChIKey: QLGROWNWGOBQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.113976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8314307
• LogD (pH = 7.4): 0.7388245
• Log P: 2.3929768
• 摩尔折射率: 105.738 cm^3
• 极化性: 41.411804 Å^3
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.7
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 6