1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 313865
• 分子式: C24H25F3N4O2
• 平均质量: 458.4761096
• 单一同位素质量: 458.19296072
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O2/c1-15-20-8-7-19(33-2)13-21(20)30-23(29-15)31-11-9-17(10-12-31)22(32)28-14-16-3-5-18(6-4-16)24(25,26)27/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: ATWQQEHTJOKCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-[4-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.808463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0944767
• LogD (pH = 7.4): 4.274878
• Log P: 4.277757
• 摩尔折射率: 119.9169 cm^3
• 极化性: 45.39809 Å^3
• 极化表面积: 67.35 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: 4.57
• LOG S: -7.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4