3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 392899
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)c1c[nH]cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)16-4-6-17(7-5-16)25-18(27)8-3-14-2-1-11-26(13-14)19(28)15-9-10-24-12-15/h4-7,9-10,12,14,24H,1-3,8,11,13H2,(H,25,27)
• InChIKey: TULCUGGTSFSPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.045177
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4475071
• LogD (pH = 7.4): 3.4475071
• Log P: 3.4475071
• 摩尔折射率: 101.4206 cm^3
• 极化性: 36.76124 Å^3

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.12