N-[(2,3-difluorophenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 326097
• 分子式: C22H24F2N4
• 平均质量: 382.4495664
• 单一同位素质量: 382.19690323
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N4/c1-14-6-7-20-18(12-14)15(2)26-22(27-20)28-10-8-17(9-11-28)25-13-16-4-3-5-19(23)21(16)24/h3-7,12,17,25H,8-11,13H2,1-2H3
• InChIKey: RFSJGYOAFZDNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-1-(4,6-dimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,3-difluorobenzyl)-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4981256
• LogD (pH = 7.4): 3.1203344
• Log P: 4.510319
• 摩尔折射率: 108.0096 cm^3
• 极化性: 41.44377 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.08
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4