N-[2-(2,4-difluorophenyl)-1-[1-(2-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase编号: 326152
• 分子式: C22H32F2N2O2
• 平均质量: 394.4984864
• 单一同位素质量: 394.24318471
• SMILES: N1(C(=O)C(CC)C)CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C(N(C(=O)CC)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H32F2N2O2/c1-5-15(3)22(28)26-11-9-16(10-12-26)20(25(4)21(27)6-2)13-17-7-8-18(23)14-19(17)24/h7-8,14-16,20H,5-6,9-13H2,1-4H3
• InChIKey: VAJHBUMSOOOKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2-methylbutanoyl)-4-piperidinyl]ethyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8782964
• LogD (pH = 7.4): 3.8782969
• Log P: 3.8782969
• 摩尔折射率: 106.6995 cm^3
• 极化性: 40.82967 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5