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

• ChemBase编号: 421817
• 分子式: C26H37FN2O2S
• 平均质量: 460.6475832
• 单一同位素质量: 460.25597765
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H37FN2O2S/c1-28(25(30)14-17-32-2)24(19-22-10-6-7-11-23(22)27)21-12-15-29(16-13-21)26(31)18-20-8-4-3-5-9-20/h6-8,10-11,21,24H,3-5,9,12-19H2,1-2H3
• InChIKey: YBZIYATXQNGOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3016353
• LogD (pH = 7.4): 4.3016357
• Log P: 4.3016357
• 摩尔折射率: 131.7623 cm^3
• 极化性: 50.588036 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8