1-(4,7-dimethylquinazolin-2-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 379563
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2c3c(ccc2OC)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCN(CC1)c1nc(C)c3c(n1)cc(cc3)C)cccc2
• InChI: InChI=1S/C28H30N4O2/c1-18-8-10-22-19(2)30-28(31-25(22)16-18)32-14-12-21(13-15-32)27(33)29-17-24-23-7-5-4-6-20(23)9-11-26(24)34-3/h4-11,16,21H,12-15,17H2,1-3H3,(H,29,33)
• InChIKey: UYUPONAGFQILPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.738132
• LogD (pH = 7.4): 4.9002795
• Log P: 4.9028068
• 摩尔折射率: 135.4346 cm^3
• 极化性: 53.754395 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: 4.89
• LOG S: -7.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4