2-[4-(methylsulfanyl)phenyl]-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 494395
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-15(2)23-12-10-21-20(23)17-5-4-11-22(14-17)19(24)13-16-6-8-18(25-3)9-7-16/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3
• InChIKey: LVEYPYWWAYBXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6518023
• LogD (pH = 7.4): 3.2794735
• Log P: 3.306884
• 摩尔折射率: 104.8419 cm^3
• 极化性: 40.433407 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5