3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 355761
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H25F3N4O2/c1-14-12-19(27-15(2)26-14)21(31)29-11-3-4-16(13-29)5-10-20(30)28-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,28,30)
• InChIKey: SGVXDMHEBPCUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5025046
• LogD (pH = 7.4): 3.502608
• Log P: 3.5026093
• 摩尔折射率: 112.17 cm^3
• 极化性: 40.810265 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5