1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 369867
• 分子式: C24H26F3N5O
• 平均质量: 457.4913496
• 单一同位素质量: 457.20894514
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CN(CCC1)C)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H26F3N5O/c1-32-11-5-7-17(15-32)23(33)29-14-21-30-20-10-3-2-9-19(20)22(31-21)28-13-16-6-4-8-18(12-16)24(25,26)27/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3,(H,29,33)(H,28,30,31)
• InChIKey: BGCGHLZEMHGZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}piperidine-3-carboxamide
• 别名: 1-methyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.225806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9502255
• LogD (pH = 7.4): 2.5810506
• Log P: 4.267837
• 摩尔折射率: 122.8943 cm^3
• 极化性: 46.29188 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.93
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6