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

• ChemBase编号: 423194
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C2CN(C(=O)CSc3ccccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-24-13-12-21-11-9-20-19(21)16-6-5-10-22(14-16)18(23)15-25-17-7-3-2-4-8-17/h2-4,7-9,11,16H,5-6,10,12-15H2,1H3
• InChIKey: OOZPFQQAZXGCNB-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-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(phenylthio)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.841242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3568223
• LogD (pH = 7.4): 1.9876058
• Log P: 2.0154269
• 摩尔折射率: 101.6426 cm^3
• 极化性: 39.28733 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: 2.12
• LOG S: -3.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7