N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 324191
• 分子式: C21H24F2N2O2S
• 平均质量: 406.4892664
• 单一同位素质量: 406.15265546
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H24F2N2O2S/c1-14-8-10-28-20(14)21(27)25-9-2-3-15(13-25)5-7-19(26)24-12-16-4-6-17(22)18(23)11-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3,(H,24,26)
• InChIKey: KYZMJAWRZIPIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.97797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9083858
• LogD (pH = 7.4): 3.9083858
• Log P: 3.908386
• 摩尔折射率: 106.1062 cm^3
• 极化性: 39.649612 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.07
• LOG S: -5.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6