1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 381423
• 分子式: C28H34FN5O
• 平均质量: 475.6008632
• 单一同位素质量: 475.27473895
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCC(N2CCCCC2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C28H34FN5O/c1-20-24-18-23(29)10-11-25(24)32-28(31-20)34-16-12-22(13-17-34)27(35)30-19-26(21-8-4-2-5-9-21)33-14-6-3-7-15-33/h2,4-5,8-11,18,22,26H,3,6-7,12-17,19H2,1H3,(H,30,35)
• InChIKey: PSLWAPJBHJMXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[2-phenyl-2-(1-piperidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.552306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8329736
• LogD (pH = 7.4): 3.60376
• Log P: 4.6290593
• 摩尔折射率: 137.5277 cm^3
• 极化性: 53.409863 Å^3
• 极化表面积: 61.36 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: 4.77
• LOG S: -6.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6