4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 494464
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: N1(C(=O)C2CCN(c3nc(c4c(n3)ccc(c4)OCC)C)CC2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN5O3/c1-3-36-21-8-9-23-22(16-21)17(2)30-27(31-23)32-13-10-19(11-14-32)26(35)33-15-12-29-25(34)24(33)18-4-6-20(28)7-5-18/h4-9,16,19,24H,3,10-15H2,1-2H3,(H,29,34)
• InChIKey: QAHZMWXOFRRPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.076223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0112598
• LogD (pH = 7.4): 3.0576167
• Log P: 3.0582426
• 摩尔折射率: 134.3847 cm^3
• 极化性: 51.934093 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.75
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3