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

• ChemBase编号: 315054
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(s1)C)cccc2
• InChI: InChI=1S/C26H27N3O2S/c1-18-7-12-24(32-18)26(30)28-15-13-20(14-16-28)29-23-6-4-3-5-22(23)27-25(29)17-19-8-10-21(31-2)11-9-19/h3-12,20H,13-17H2,1-2H3
• InChIKey: VKEHWJNUOHRLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(4-methoxybenzyl)-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): 4.561479
• LogD (pH = 7.4): 4.9412575
• Log P: 4.9495306
• 摩尔折射率: 127.83 cm^3
• 极化性: 49.851753 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4