1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 825437
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-16-20(19-8-3-4-9-21(19)24-16)15-22(27)26-12-6-5-7-18(26)10-13-25-14-11-23-17(25)2/h3-4,8-9,11,14,18,24H,5-7,10,12-13,15H2,1-2H3
• InChIKey: LVLBCOYVLPMPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5369414
• LogD (pH = 7.4): 2.3048673
• Log P: 2.5498116
• 摩尔折射率: 108.2762 cm^3
• 极化性: 42.537777 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5