N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 633808
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(c(cn1)CNC(=O)c1ccc(CN2CCCCC2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-22-17(13-21-19(22)25-2)12-20-18(24)16-8-6-15(7-9-16)14-23-10-4-3-5-11-23/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: CXROPTOPVNCNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -3.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.34

JChem

• 摩尔折射率: 105.2916 cm^3
• 极化性: 39.916653 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.911952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3671746
• LogD (pH = 7.4): 1.3431522
• Log P: 2.9014726