1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 352308
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H27N3O2S/c1-3-4-10-25-13-16-11-17(24-14(16)2)19(23)22-9-5-6-15(12-22)18-20-7-8-21-18/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: ITQLMVWMSSMUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(1H-imidazol-2-yl)piperidine
• 别名: 1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2963812
• LogD (pH = 7.4): 3.0096743
• Log P: 3.0524004
• 摩尔折射率: 102.9264 cm^3
• 极化性: 38.957912 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 7