1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 665544
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C14H23N3OS/c1-3-16-10-7-15-14(16)12-4-8-17(9-5-12)13(18)6-11-19-2/h7,10,12H,3-6,8-9,11H2,1-2H3
• InChIKey: LZIWAFIOGRAXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6474815
• LogD (pH = 7.4): 1.2991871
• Log P: 1.329988
• 摩尔折射率: 80.1775 cm^3
• 极化性: 30.858181 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: 1.27
• LOG S: -2.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5