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

• ChemBase编号: 727774
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: N1(C(=O)c2nc(ccc2)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)c1cccc(n1)C
• InChI: InChI=1S/C22H24F3N3O2/c1-15-4-2-6-19(26-15)21(30)28-13-3-5-16(14-28)7-12-20(29)27-18-10-8-17(9-11-18)22(23,24)25/h2,4,6,8-11,16H,3,5,7,12-14H2,1H3,(H,27,29)
• InChIKey: XQBUWNJJEJQXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6670833
• LogD (pH = 7.4): 3.66717
• Log P: 3.6671712
• 摩尔折射率: 108.7244 cm^3
• 极化性: 39.891224 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5