1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 471218
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCc2ccc(F)cc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O2/c1-3-32-21-8-9-23-22(16-21)17(2)28-25(29-23)30-14-11-19(12-15-30)24(31)27-13-10-18-4-6-20(26)7-5-18/h4-9,16,19H,3,10-15H2,1-2H3,(H,27,31)
• InChIKey: WIXNSFHBBWBBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(4-fluorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.856331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.141097
• LogD (pH = 7.4): 4.1874547
• Log P: 4.18808
• 摩尔折射率: 123.6632 cm^3
• 极化性: 47.75903 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5