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

• ChemBase编号: 728136
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C2CN(C(=O)Cc3ccc(SC)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H27N3O2S/c1-25-13-12-22-11-9-21-20(22)17-4-3-10-23(15-17)19(24)14-16-5-7-18(26-2)8-6-16/h5-9,11,17H,3-4,10,12-15H2,1-2H3
• InChIKey: IMIHIWMFRVKBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.827921
• LogD (pH = 7.4): 2.4587047
• Log P: 2.4865258
• 摩尔折射率: 106.718 cm^3
• 极化性: 41.122612 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7