N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 340145
• 分子式: C25H29ClF2N2O2S
• 平均质量: 495.0247664
• 单一同位素质量: 494.1606333
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CCSC)C)Cc3ccc(F)cc3)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cc(Cl)ccc1F)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H29ClF2N2O2S/c1-29(24(31)11-14-33-2)23(15-17-3-6-20(27)7-4-17)18-9-12-30(13-10-18)25(32)21-16-19(26)5-8-22(21)28/h3-8,16,18,23H,9-15H2,1-2H3
• InChIKey: NVEWZEIBFCZOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-2-(4-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): 5.0060325
• LogD (pH = 7.4): 5.0060325
• Log P: 5.0060325
• 摩尔折射率: 130.8267 cm^3
• 极化性: 49.63406 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7