1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 336988
• 分子式: C28H28FN5O
• 平均质量: 469.5532232
• 单一同位素质量: 469.22778876
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NC(c2c(C)cccc2)c2ccncc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H28FN5O/c1-18-5-3-4-6-23(18)26(20-9-13-30-14-10-20)33-27(35)21-11-15-34(16-12-21)28-31-19(2)24-17-22(29)7-8-25(24)32-28/h3-10,13-14,17,21,26H,11-12,15-16H2,1-2H3,(H,33,35)
• InChIKey: OSHMIOPNJYFSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(2-methylphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.93735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6682916
• LogD (pH = 7.4): 4.778635
• Log P: 4.780271
• 摩尔折射率: 134.8635 cm^3
• 极化性: 52.01594 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -7.52
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5