7-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 481334
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CC(CCc3ccc(F)cc3)CCC1)cc2
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C23H24FN3O2/c1-26-15-25-21-13-18(8-11-20(21)23(26)29)22(28)27-12-2-3-17(14-27)5-4-16-6-9-19(24)10-7-16/h6-11,13,15,17H,2-5,12,14H2,1H3
• InChIKey: GOLCCDJMKRQTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-3-methylquinazolin-4-one
• 别名: 7-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3-methyl-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6270504
• LogD (pH = 7.4): 3.6273882
• Log P: 3.6273925
• 摩尔折射率: 112.7949 cm^3
• 极化性: 41.003872 Å^3
• 极化表面积: 52.98 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: 2.43
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4