1-(4,7-dimethylquinazolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 333723
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCCc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-16-9-10-20-17(2)27-24(28-22(20)14-16)29-13-5-7-19(15-29)23(30)26-12-11-18-6-3-4-8-21(18)25/h3-4,6,8-10,14,19H,5,7,11-13,15H2,1-2H3,(H,26,30)
• InChIKey: KNXHJPMPYQDFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[2-(2-fluorophenyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.912887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4958887
• LogD (pH = 7.4): 4.655787
• Log P: 4.658272
• 摩尔折射率: 117.3386 cm^3
• 极化性: 45.164642 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5