3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 510869
• 分子式: C22H24F2N2O3S
• 平均质量: 434.4993664
• 单一同位素质量: 434.14757008
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H24F2N2O3S/c1-14(27)20-10-17(13-30-20)22(29)26-8-2-3-15(12-26)5-7-21(28)25-11-16-4-6-18(23)19(24)9-16/h4,6,9-10,13,15H,2-3,5,7-8,11-12H2,1H3,(H,25,28)
• InChIKey: IDLLQLBKDCSVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)carbonyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.765473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.952612
• LogD (pH = 7.4): 2.952612
• Log P: 2.9526122
• 摩尔折射率: 111.4678 cm^3
• 极化性: 41.681145 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.72
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7