1-[2-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 316444
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(=O)c2c(ncn1CCN1CC(C(=O)N)CCC1)cc(cc2)F
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C16H19FN4O2/c17-12-3-4-13-14(8-12)19-10-21(16(13)23)7-6-20-5-1-2-11(9-20)15(18)22/h3-4,8,10-11H,1-2,5-7,9H2,(H2,18,22)
• InChIKey: VCHCKIIMSLYICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(7-fluoro-4-oxoquinazolin-3(4H)-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.741601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9527395
• LogD (pH = 7.4): -0.18660046
• Log P: 0.5318398
• 摩尔折射率: 86.0817 cm^3
• 极化性: 31.44707 Å^3
• 极化表面积: 79.0 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.95
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4