3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 496116
• 分子式: C22H25F3N2O2S
• 平均质量: 438.5063096
• 单一同位素质量: 438.15888371
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H25F3N2O2S/c1-15-9-12-30-20(15)21(29)27-10-7-16(8-11-27)5-6-19(28)26-14-17-3-2-4-18(13-17)22(23,24)25/h2-4,9,12-13,16H,5-8,10-11,14H2,1H3,(H,26,28)
• InChIKey: RWZYBUFELLIGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919313
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.422877
• LogD (pH = 7.4): 4.422877
• Log P: 4.422877
• 摩尔折射率: 111.7241 cm^3
• 极化性: 41.32767 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6