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

• ChemBase编号: 734565
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-19-10-16(20-13)12-21-9-3-4-15(11-21)18(22)14-5-7-17(23-2)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: OEHGQXNFWHSHES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0201688
• LogD (pH = 7.4): 2.3812215
• Log P: 2.6121836
• 摩尔折射率: 96.2779 cm^3
• 极化性: 37.125977 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: -3.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4