1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(4-methoxyphenyl)methyl]piperidin-4-amine

• ChemBase编号: 395355
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H25FN4O/c1-15-20-13-17(23)5-8-21(20)26-22(25-15)27-11-9-18(10-12-27)24-14-16-3-6-19(28-2)7-4-16/h3-8,13,18,24H,9-12,14H2,1-2H3
• InChIKey: NVINDVFKDSMELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(4-methoxybenzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49829695
• LogD (pH = 7.4): 1.4770132
• Log P: 3.6965246
• 摩尔折射率: 109.2152 cm^3
• 极化性: 42.555405 Å^3
• 极化表面积: 50.28 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: 3.94
• LOG S: -5.32
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4