1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 320842
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O/c1-15-6-7-20-16(2)29-23(30-21(20)12-15)31-10-8-18(9-11-31)22(32)28-14-17-4-3-5-19(13-17)24(25,26)27/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,28,32)
• InChIKey: PTOMGFKBHDCCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.889877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.784175
• LogD (pH = 7.4): 4.9463224
• Log P: 4.9488497
• 摩尔折射率: 118.4949 cm^3
• 极化性: 44.612164 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4