1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 478493
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H26N4O/c1-13-6-7-14(2)20-19(13)17(15(3)24-20)11-18(26)25-10-4-5-16(12-25)21-22-8-9-23-21/h6-9,16,24H,4-5,10-12H2,1-3H3,(H,22,23)
• InChIKey: SAVSGGNWDSBRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 12.868117
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.250753
• LogD (pH = 7.4): 2.9640474
• Log P: 3.006774
• 摩尔折射率: 104.3375 cm^3
• 极化性: 40.612354 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.69
• LOG S: -4.05
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3