2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole

• ChemBase编号: 773632
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H24N4OS/c1-14-21-9-12-23(14)11-8-17-5-3-4-10-24(17)20(25)16-6-7-18-19(13-16)26-15(2)22-18/h6-7,9,12-13,17H,3-5,8,10-11H2,1-2H3
• InChIKey: QIQZZGBJIUVJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole
• 别名: 2-methyl-6-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5211909
• LogD (pH = 7.4): 2.2896624
• Log P: 2.5346136
• 摩尔折射率: 103.5 cm^3
• 极化性: 40.548843 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4