[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 472634
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(n(ccn1)C)C(C1CCN(c2c3c(F)cccc3ncn2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)c1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C18H20FN5O/c1-23-10-7-20-18(23)16(25)12-5-8-24(9-6-12)17-15-13(19)3-2-4-14(15)21-11-22-17/h2-4,7,10-12,16,25H,5-6,8-9H2,1H3
• InChIKey: QUAMAWSZWHGCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(5-fluoroquinazolin-4-yl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(5-fluoroquinazolin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7614664
• LogD (pH = 7.4): 2.1551793
• Log P: 2.163728
• 摩尔折射率: 93.8377 cm^3
• 极化性: 35.952263 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.03
• LOG S: -4.31
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3