N-[(2,6-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 331643
• 分子式: C23H24F2N4O2
• 平均质量: 426.4590664
• 单一同位素质量: 426.18673247
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NCc2c(F)cccc2F)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C23H24F2N4O2/c1-14-17-7-6-16(31-2)12-21(17)28-23(27-14)29-10-8-15(9-11-29)22(30)26-13-18-19(24)4-3-5-20(18)25/h3-7,12,15H,8-11,13H2,1-2H3,(H,26,30)
• InChIKey: YTGJDIQOTHMSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2,6-difluorobenzyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.944507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.502032
• LogD (pH = 7.4): 3.6824336
• Log P: 3.6853125
• 摩尔折射率: 114.376 cm^3
• 极化性: 43.75668 Å^3
• 极化表面积: 67.35 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: 3.97
• LOG S: -6.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4