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

• ChemBase编号: 465969
• 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)N1CCC(C(=O)NCCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H27FN4O/c1-16-6-7-21-17(2)27-24(28-22(21)14-16)29-12-9-19(10-13-29)23(30)26-11-8-18-4-3-5-20(25)15-18/h3-7,14-15,19H,8-13H2,1-2H3,(H,26,30)
• InChIKey: DIDCROTYWIXSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.920203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.33769
• LogD (pH = 7.4): 4.499837
• Log P: 4.502364
• 摩尔折射率: 117.4926 cm^3
• 极化性: 45.164738 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: 4.01
• LOG S: -7.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5