N-[(4-chlorophenyl)methyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 384131
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4O/c1-15-19-4-2-3-5-20(19)26-22(25-15)27-12-10-17(11-13-27)21(28)24-14-16-6-8-18(23)9-7-16/h2-9,17H,10-14H2,1H3,(H,24,28)
• InChIKey: ADRRXRUVTXQAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.11966
• LogD (pH = 7.4): 4.1610694
• Log P: 4.1616244
• 摩尔折射率: 112.2848 cm^3
• 极化性: 43.7725 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: 4.01
• LOG S: -6.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4