1-(4,7-dimethylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 428771
• 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)ccc(c2)C)N1CCC(C(=O)N[C@@H](c2ccc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C25H30N4O2/c1-16-5-10-22-18(3)27-25(28-23(22)15-16)29-13-11-20(12-14-29)24(30)26-17(2)19-6-8-21(31-4)9-7-19/h5-10,15,17,20H,11-14H2,1-4H3,(H,26,30)/t17-/m1/s1
• InChIKey: FISVPXLWBGWRLI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.184849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1652303
• LogD (pH = 7.4): 4.327378
• Log P: 4.329905
• 摩尔折射率: 123.4032 cm^3
• 极化性: 48.04509 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: 4.02
• LOG S: -6.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4