N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 498512
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C25H30N4O2/c1-16-12-22-18(3)27-25(28-23(22)13-17(16)2)29-10-8-20(9-11-29)24(30)26-15-19-6-5-7-21(14-19)31-4/h5-7,12-14,20H,8-11,15H2,1-4H3,(H,26,30)
• InChIKey: YWFVYUQPMBRLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(3-methoxybenzyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.253217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.22222
• LogD (pH = 7.4): 4.423452
• Log P: 4.426751
• 摩尔折射率: 124.0256 cm^3
• 极化性: 47.96547 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: 4.16
• LOG S: -6.64
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4