N-[2-(2-fluorophenyl)-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 740605
• 分子式: C28H35FN2O3S
• 平均质量: 498.6525032
• 单一同位素质量: 498.23524221
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)OCC=C)Cc1ccccc1F)C
• InChI: InChI=1S/C28H35FN2O3S/c1-4-17-34-24-10-7-9-23(19-24)28(33)31-15-12-21(13-16-31)26(30(2)27(32)14-18-35-3)20-22-8-5-6-11-25(22)29/h4-11,19,21,26H,1,12-18,20H2,2-3H3
• InChIKey: UMQXPAFSHOUWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-{1-[3-(allyloxy)benzoyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8328643
• LogD (pH = 7.4): 4.8328648
• Log P: 4.8328648
• 摩尔折射率: 141.4314 cm^3
• 极化性: 54.00435 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10