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

• ChemBase编号: 428579
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)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(c(c2)C)C)C
• InChI: InChI=1S/C26H32N4O2/c1-16-14-23-19(4)28-26(29-24(23)15-17(16)2)30-12-10-21(11-13-30)25(31)27-18(3)20-6-8-22(32-5)9-7-20/h6-9,14-15,18,21H,10-13H2,1-5H3,(H,27,31)/t18-/m1/s1
• InChIKey: HPTRAYSVNXFFNO-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.197057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.638795
• LogD (pH = 7.4): 4.840027
• Log P: 4.8433266
• 摩尔折射率: 128.4444 cm^3
• 极化性: 49.809597 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: 4.47
• LOG S: -7.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4