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

• ChemBase编号: 698538
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H27N3O2S/c1-3-4-11-25-13-16-12-17(24-14(16)2)19(23)22-9-5-15(6-10-22)18-20-7-8-21-18/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,20,21)
• InChIKey: OOBYGHHNQMWUQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1282372
• LogD (pH = 7.4): 2.851246
• Log P: 2.896493
• 摩尔折射率: 103.0804 cm^3
• 极化性: 38.958008 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: 2.71
• LOG S: -4.15
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 7