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

• ChemBase编号: 459064
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N5O/c1-13-7-8-14(2)20-19(13)17(15(3)23-20)10-18(27)26-9-5-6-16(11-26)21-24-22-12-25(21)4/h7-8,12,16,23H,5-6,9-11H2,1-4H3
• InChIKey: OJVGRGVHFRGOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2698405
• LogD (pH = 7.4): 2.2699964
• Log P: 2.2699986
• 摩尔折射率: 109.4504 cm^3
• 极化性: 41.48017 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3