2-(4-methylphenoxymethyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 615537
• 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)c2sc(cc2)C)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(s1)C)cccc2
• InChI: InChI=1S/C26H27N3O2S/c1-18-7-10-21(11-8-18)31-17-25-27-22-5-3-4-6-23(22)29(25)20-13-15-28(16-14-20)26(30)24-12-9-19(2)32-24/h3-12,20H,13-17H2,1-2H3
• InChIKey: XHHGFYHCMDWHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxymethyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(4-methylphenoxymethyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-[(4-methylphenoxy)methyl]-1-{1-[(5-methyl-2-thienyl)carbonyl]-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): 5.257652
• LogD (pH = 7.4): 5.3025804
• Log P: 5.303187
• 摩尔折射率: 127.6482 cm^3
• 极化性: 49.855167 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -7.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5