N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 832859
• 分子式: C25H34FN3O3S
• 平均质量: 475.6191632
• 单一同位素质量: 475.23049118
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)CCSC)C)Cc3c(F)cccc3)CC2)c(onc1C)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)Cc1c(C)noc1C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H34FN3O3S/c1-17-21(18(2)32-27-17)16-25(31)29-12-9-19(10-13-29)23(28(3)24(30)11-14-33-4)15-20-7-5-6-8-22(20)26/h5-8,19,23H,9-16H2,1-4H3
• InChIKey: GUCAZHIQWQCPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 2.9348805
• LogD (pH = 7.4): 2.9349277
• Log P: 2.9349284
• 摩尔折射率: 131.0401 cm^3
• 极化性: 49.645634 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.0
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8