N-[2-(2,4-difluorophenyl)-1-(1-propanoylpiperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 632033
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CC)CC1)C)C1CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H28F2N2O2/c1-3-20(26)25-10-8-14(9-11-25)19(24(2)21(27)15-4-5-15)12-16-6-7-17(22)13-18(16)23/h6-7,13-15,19H,3-5,8-12H2,1-2H3
• InChIKey: LYKYKMMSKKKTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-(1-propanoylpiperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-(1-propanoylpiperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-[2-(2,4-difluorophenyl)-1-(1-propionyl-4-piperidinyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9700017
• LogD (pH = 7.4): 2.9700024
• Log P: 2.9700024
• 摩尔折射率: 100.2963 cm^3
• 极化性: 38.28179 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5