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

• ChemBase编号: 334040
• 分子式: C23H34F2N2O2
• 平均质量: 408.5250664
• 单一同位素质量: 408.25883478
• SMILES: N1(C(=O)C(CC)CC)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)CC
• InChI: InChI=1S/C23H34F2N2O2/c1-5-16(6-2)23(29)27-12-10-17(11-13-27)21(26(4)22(28)7-3)14-18-8-9-19(24)15-20(18)25/h8-9,15-17,21H,5-7,10-14H2,1-4H3
• InChIKey: ALXMUDCJEUWJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2-ethylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2-ethylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2-ethylbutanoyl)-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): 4.3228645
• LogD (pH = 7.4): 4.3228655
• Log P: 4.3228655
• 摩尔折射率: 111.3005 cm^3
• 极化性: 42.66334 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: 3.06
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5