3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 708517
• 分子式: C22H25F3N2O2S
• 平均质量: 438.5063096
• 单一同位素质量: 438.15888371
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25F3N2O2S/c1-15(28)20-11-17(14-30-20)13-27-10-2-3-16(12-27)4-9-21(29)26-19-7-5-18(6-8-19)22(23,24)25/h5-8,11,14,16H,2-4,9-10,12-13H2,1H3,(H,26,29)
• InChIKey: ZTHWJPDFMWKJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.082396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5211177
• LogD (pH = 7.4): 4.1451755
• Log P: 4.4815564
• 摩尔折射率: 113.6254 cm^3
• 极化性: 41.945328 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7