N-[(3,4-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 347943
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F2N4O/c1-14-17-4-2-3-5-20(17)27-22(26-14)28-10-8-16(9-11-28)21(29)25-13-15-6-7-18(23)19(24)12-15/h2-7,12,16H,8-11,13H2,1H3,(H,25,29)
• InChIKey: PESUPOGEJBNLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0380535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.801019
• LogD (pH = 7.4): 3.8424287
• Log P: 3.8429837
• 摩尔折射率: 107.9128 cm^3
• 极化性: 41.22244 Å^3
• 极化表面积: 58.12 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: 3.51
• LOG S: -6.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4