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

• ChemBase编号: 859764
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C2CN(C(=O)CSc3cn(c4c3cccc4)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4OS/c1-22-11-9-21-20(22)15-6-5-10-24(12-15)19(25)14-26-18-13-23(2)17-8-4-3-7-16(17)18/h3-4,7-9,11,13,15H,5-6,10,12,14H2,1-2H3
• InChIKey: SDRCZFJZRQSSRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.838644
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7024564
• LogD (pH = 7.4): 2.3540556
• Log P: 2.3848403
• 摩尔折射率: 106.5823 cm^3
• 极化性: 41.890697 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4