1-(4,7-dimethylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

• ChemBase编号: 455159
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-16-9-10-21-18(3)26-24(27-22(21)15-16)28-13-11-20(12-14-28)23(29)25-17(2)19-7-5-4-6-8-19/h4-10,15,17,20H,11-14H2,1-3H3,(H,25,29)/t17-/m0/s1
• InChIKey: BFMMYMJSZDAHIO-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3229017
• LogD (pH = 7.4): 4.485049
• Log P: 4.487576
• 摩尔折射率: 116.94 cm^3
• 极化性: 45.548832 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: 4.11
• LOG S: -6.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4