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

• ChemBase编号: 508210
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O/c1-15-7-8-19-16(2)26-23(27-21(19)13-15)28-11-9-17(10-12-28)22(29)25-14-18-5-3-4-6-20(18)24/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: XZHKKHASNKTENG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.510371
• LogD (pH = 7.4): 4.6725187
• Log P: 4.675046
• 摩尔折射率: 117.326 cm^3
• 极化性: 45.540096 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: 4.51
• LOG S: -6.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4