N-[(4-fluorophenyl)methyl]-N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 830742
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)N(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C25H29FN4O/c1-16-13-22-18(3)27-25(28-23(22)14-17(16)2)30-11-9-20(10-12-30)24(31)29(4)15-19-5-7-21(26)8-6-19/h5-8,13-14,20H,9-12,15H2,1-4H3
• InChIKey: OHDXYLAJHQDWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methyl-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.746269
• LogD (pH = 7.4): 4.947501
• Log P: 4.9508004
• 摩尔折射率: 122.6755 cm^3
• 极化性: 46.926315 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 4.4
• LOG S: -6.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4