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

• ChemBase编号: 370799
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(NCc2c(F)cccc2F)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H24F2N4O/c1-14-17-12-16(29-2)6-7-21(17)27-22(26-14)28-10-8-15(9-11-28)25-13-18-19(23)4-3-5-20(18)24/h3-7,12,15,25H,8-11,13H2,1-2H3
• InChIKey: YDHLKPLXHIFDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,6-difluorobenzyl)-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): 1.0823998
• LogD (pH = 7.4): 2.8359604
• Log P: 3.8392265
• 摩尔折射率: 109.4316 cm^3
• 极化性: 42.206745 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: 4.53
• LOG S: -6.11
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4