N-[2-(3-methoxyphenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 343702
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-21-8-3-4-9-22(21)27-24(26-17)28-14-11-19(12-15-28)23(29)25-13-10-18-6-5-7-20(16-18)30-2/h3-9,16,19H,10-15H2,1-2H3,(H,25,29)
• InChIKey: NNYUKVXSHNFRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.646605
• LogD (pH = 7.4): 3.6880147
• Log P: 3.6885698
• 摩尔折射率: 118.6982 cm^3
• 极化性: 46.28414 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5