1-methyl-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 541292
• 分子式: C22H21F3N4O2
• 平均质量: 430.4229496
• 单一同位素质量: 430.16166059
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c1-28-13-17(20(30)16-6-2-3-7-18(16)28)21(31)27-15-5-4-10-29(12-15)19-9-8-14(11-26-19)22(23,24)25/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,27,31)
• InChIKey: HREOYGLSWSZPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Log P: 3.4198017
• 摩尔折射率: 111.9058 cm^3
• 极化性: 40.360424 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.46789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2317631
• LogD (pH = 7.4): 3.4167955

Provided by Chembridge

• Log P: 3.29
• LOG S: -7.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1