N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 624556
• 分子式: C23H26F2N2O2S
• 平均质量: 432.5265464
• 单一同位素质量: 432.16830552
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cscc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C23H26F2N2O2S/c1-26(22(28)16-2-3-16)21(12-17-4-5-19(24)13-20(17)25)15-6-9-27(10-7-15)23(29)18-8-11-30-14-18/h4-5,8,11,13-16,21H,2-3,6-7,9-10,12H2,1H3
• InChIKey: XNDPCVLPAFKXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(3-thienylcarbonyl)-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): 3.9040823
• LogD (pH = 7.4): 3.9040828
• Log P: 3.904083
• 摩尔折射率: 113.4457 cm^3
• 极化性: 42.672283 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: 2.58
• LOG S: -5.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6