N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 420473
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CC(O)CCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCCC(C1)O)C
• InChI: InChI=1S/C20H29N3O2/c1-4-18-14(3)17-9-13(2)8-15(20(17)22-18)10-21-19(25)12-23-7-5-6-16(24)11-23/h8-9,16,22,24H,4-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: XUXHHZYTMKKXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-hydroxypiperidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-hydroxypiperidin-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.09

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.830067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.55246156
• LogD (pH = 7.4): 2.1391466
• Log P: 2.4325104
• 摩尔折射率: 101.7503 cm^3
• 极化性: 40.02821 Å^3
• 极化表面积: 68.36 Å^2