(2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 507222
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H26N4OS/c1-23(2)12-13-24-11-9-22-20(24)17-7-5-10-25(15-17)21(26)19-14-16-6-3-4-8-18(16)27-19/h3-4,6,8-9,11,14,17H,5,7,10,12-13,15H2,1-2H3
• InChIKey: BNMMWPKZFQHOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(1-benzothien-2-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5325544
• LogD (pH = 7.4): 1.4229183
• Log P: 2.9522274
• 摩尔折射率: 110.0075 cm^3
• 极化性: 43.045116 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5