N-[2-(2-fluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 722651
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3ccc(SC)cc3)CC2)C)c(occ1)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-19-24(14-17-34-19)28(33)30(2)26(18-22-6-4-5-7-25(22)29)20-12-15-31(16-13-20)27(32)21-8-10-23(35-3)11-9-21/h4-11,14,17,20,26H,12-13,15-16,18H2,1-3H3
• InChIKey: VEYXSISJPHMJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[4-(methylthio)benzoyl]-4-piperidinyl}ethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.023341
• LogD (pH = 7.4): 5.023341
• Log P: 5.023341
• 摩尔折射率: 139.8168 cm^3
• 极化性: 52.36611 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6