2-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 603076
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2sc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N3O2S/c1-13-5-3-7-16-18(13)22-19(21-16)14-6-4-10-23(11-14)20(24)17-9-8-15(26-17)12-25-2/h3,5,7-9,14H,4,6,10-12H2,1-2H3,(H,21,22)
• InChIKey: RLIXGILOJQIGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.19896
• LogD (pH = 7.4): 3.533884
• Log P: 3.5406897
• 摩尔折射率: 103.2055 cm^3
• 极化性: 40.351215 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4