N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 318840
• 分子式: C24H33FN2O2S
• 平均质量: 432.5944232
• 单一同位素质量: 432.22467753
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1)C1=CCCC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H33FN2O2S/c1-26(23(28)13-16-30-2)22(17-20-9-5-6-10-21(20)25)18-11-14-27(15-12-18)24(29)19-7-3-4-8-19/h5-7,9-10,18,22H,3-4,8,11-17H2,1-2H3
• InChIKey: XGPQTDVSMPSVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 3.924431
• LogD (pH = 7.4): 3.9244328
• Log P: 3.924433
• 摩尔折射率: 122.6121 cm^3
• 极化性: 46.90819 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7