1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 749235
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-19-10-15(20-13)12-21-9-5-6-14(11-21)18(22)16-7-3-4-8-17(16)23-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: DDGAMMBSOZEZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2291471
• LogD (pH = 7.4): 2.45552
• Log P: 2.6121836
• 摩尔折射率: 96.2779 cm^3
• 极化性: 37.129917 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4