3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 665228
• 分子式: C20H22ClFN2O2S
• 平均质量: 408.9172832
• 单一同位素质量: 408.10745485
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)sc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C20H22ClFN2O2S/c1-13-11-15(22)5-6-16(13)23-19(25)9-4-14-3-2-10-24(12-14)20(26)17-7-8-18(21)27-17/h5-8,11,14H,2-4,9-10,12H2,1H3,(H,23,25)
• InChIKey: PGLWRTNPKBAQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.82882
• LogD (pH = 7.4): 4.8288198
• Log P: 4.82882
• 摩尔折射率: 106.8003 cm^3
• 极化性: 40.063446 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5