7-fluoro-4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}quinazoline

• ChemBase编号: 745984
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)c1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C19H26FN5/c1-23-7-9-24(10-8-23)12-15-3-2-6-25(13-15)19-17-5-4-16(20)11-18(17)21-14-22-19/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3
• InChIKey: YYKNAWPVSHUDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 7-fluoro-4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}quinazoline
• 别名: 7-fluoro-4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49108383
• LogD (pH = 7.4): 1.193795
• Log P: 2.646349
• 摩尔折射率: 99.9794 cm^3
• 极化性: 38.687656 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.32
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3