1-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 417973
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)Cc2cscc2)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C26H27N3O2S/c1-19-6-8-22(9-7-19)31-17-25-27-23-4-2-3-5-24(23)29(25)21-10-13-28(14-11-21)26(30)16-20-12-15-32-18-20/h2-9,12,15,18,21H,10-11,13-14,16-17H2,1H3
• InChIKey: VAJNGYSJZMHRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(4-methylphenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 2-[(4-methylphenoxy)methyl]-1-[1-(3-thienylacetyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.459517
• LogD (pH = 7.4): 4.5044456
• Log P: 4.505052
• 摩尔折射率: 126.8592 cm^3
• 极化性: 50.136536 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6