1-(3-methoxypiperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 437613
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H26N2O2/c1-12-8-13(2)19-17(9-12)16(14(3)20-19)10-18(22)21-7-5-6-15(11-21)23-4/h8-9,15,20H,5-7,10-11H2,1-4H3
• InChIKey: MULWFIFVXDEQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypiperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-methoxypiperidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-2,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9951587
• LogD (pH = 7.4): 2.9951587
• Log P: 2.9951587
• 摩尔折射率: 93.5545 cm^3
• 极化性: 36.73582 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.89
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3