1-methyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 678930
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3OS/c1-24-20-8-4-3-7-19(20)23-21(24)15-25-13-5-6-17(14-25)22(26)16-9-11-18(27-2)12-10-16/h3-4,7-12,17H,5-6,13-15H2,1-2H3
• InChIKey: VXVYFWOABVLFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: {1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.494009
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6157994
• LogD (pH = 7.4): 3.9675803
• Log P: 4.1092176
• 摩尔折射率: 112.5388 cm^3
• 极化性: 44.669895 Å^3
• 极化表面积: 38.13 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: 4.23
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4