1-(4,7-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 496787
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-15-3-8-20-16(2)26-23(27-21(20)13-15)28-11-9-18(10-12-28)22(29)25-14-17-4-6-19(24)7-5-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: NEVLSPRQCICODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(4-fluorobenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0490284
• LogD (pH = 7.4): 4.211176
• Log P: 4.213703
• 摩尔折射率: 112.7376 cm^3
• 极化性: 43.320152 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4