N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 380133
• 分子式: C24H32F2N2O3
• 平均质量: 434.5192864
• 单一同位素质量: 434.23809933
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)C(=O)CC(C)C)CC1)C)C1CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C24H32F2N2O3/c1-15(2)12-22(29)24(31)28-10-8-16(9-11-28)21(27(3)23(30)17-4-5-17)13-18-6-7-19(25)14-20(18)26/h6-7,14-17,21H,4-5,8-13H2,1-3H3
• InChIKey: XMZYYRLLPIGDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9908094
• LogD (pH = 7.4): 3.9908097
• Log P: 3.9908097
• 摩尔折射率: 114.7919 cm^3
• 极化性: 43.894142 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7