1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 358030
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2nc(sc2)C)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1csc(n1)C)cccc2
• InChI: InChI=1S/C27H30N4O2S/c1-19-28-21(18-34-19)17-27(32)30-15-13-22(14-16-30)31-24-9-5-4-8-23(24)29-26(31)12-11-20-7-3-6-10-25(20)33-2/h3-10,18,22H,11-17H2,1-2H3
• InChIKey: MSXIJVYLFZHMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-[2-(2-methoxyphenyl)ethyl]-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4140058
• LogD (pH = 7.4): 3.9670835
• Log P: 3.98323
• 摩尔折射率: 133.8133 cm^3
• 极化性: 52.77879 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -6.59
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6