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

• ChemBase编号: 627656
• 分子式: C25H37FN2O2S
• 平均质量: 448.6368832
• 单一同位素质量: 448.25597765
• SMILES: N1(C(=O)CC2CCCC2)CCC(C(N(C(=O)CCSC)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CC1CCCC1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H37FN2O2S/c1-27(24(29)13-16-31-2)23(18-21-9-5-6-10-22(21)26)20-11-14-28(15-12-20)25(30)17-19-7-3-4-8-19/h5-6,9-10,19-20,23H,3-4,7-8,11-18H2,1-2H3
• InChIKey: UIGWCOPLBZROCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-[1-(cyclopentylacetyl)-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): 4.2626457
• LogD (pH = 7.4): 4.2626467
• Log P: 4.2626467
• 摩尔折射率: 126.3113 cm^3
• 极化性: 48.990765 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: 3.76
• LOG S: -5.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8