N-[2-(2,4-difluorophenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 669711
• 分子式: C24H28F2N2O2S
• 平均质量: 446.5531264
• 单一同位素质量: 446.18395559
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)sc(cc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H28F2N2O2S/c1-15-3-8-22(31-15)24(30)28-11-9-16(10-12-28)21(27(2)23(29)17-4-5-17)13-18-6-7-19(25)14-20(18)26/h3,6-8,14,16-17,21H,4-5,9-13H2,1-2H3
• InChIKey: OWQFFTRZNCCLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(5-methyl-2-thienyl)carbonyl]-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): 4.6823826
• LogD (pH = 7.4): 4.682383
• Log P: 4.682383
• 摩尔折射率: 118.2861 cm^3
• 极化性: 44.43013 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: 3.08
• LOG S: -6.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6