N-[(2-fluorophenyl)methyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 426266
• 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)OC)C)N1CCC(NCc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1ccccc1F
• InChI: InChI=1S/C22H25FN4O/c1-15-19-13-18(28-2)7-8-21(19)26-22(25-15)27-11-9-17(10-12-27)24-14-16-5-3-4-6-20(16)23/h3-8,13,17,24H,9-12,14H2,1-2H3
• InChIKey: GZOTZOUZHGNLFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5967071
• LogD (pH = 7.4): 2.091169
• Log P: 3.6965246
• 摩尔折射率: 109.2152 cm^3
• 极化性: 42.55374 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: 4.39
• LOG S: -5.93
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4