3-{1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 495541
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(c2c(nc(c1)C)ccc(C(F)(F)F)c2)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1cc(C)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-12-9-17(25-8-2-3-13(11-25)4-7-18(23)26)15-10-14(19(20,21)22)5-6-16(15)24-12/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H2,23,26)
• InChIKey: RXELDFFETPITCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl}propanamide
• 别名: 3-{1-[2-methyl-6-(trifluoromethyl)-4-quinolinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.164845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4375644
• LogD (pH = 7.4): 2.0698595
• Log P: 3.2254548
• 摩尔折射率: 94.2763 cm^3
• 极化性: 36.017147 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5