1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 417512
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)n1cnnc1)c([nH]2)C
• InChI: InChI=1S/C20H25N5O/c1-13-8-14(2)20-18(9-13)17(15(3)23-20)10-19(26)24-6-4-16(5-7-24)25-11-21-22-12-25/h8-9,11-12,16,23H,4-7,10H2,1-3H3
• InChIKey: SGFNGGDTRGWASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5309448
• LogD (pH = 7.4): 1.5312033
• Log P: 1.5312066
• 摩尔折射率: 104.8885 cm^3
• 极化性: 39.71826 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: 2.15
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3