[1-(7-fluoroquinazolin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 522982
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c2c(ncn1)cc(cc2)F)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H19FN4O/c20-14-4-5-15-17(11-14)22-12-23-19(15)24-9-6-13(7-10-24)18(25)16-3-1-2-8-21-16/h1-5,8,11-13,18,25H,6-7,9-10H2
• InChIKey: OSXALQWHHRBFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(7-fluoroquinazolin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(7-fluoroquinazolin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(7-fluoroquinazolin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7731373
• LogD (pH = 7.4): 2.848148
• Log P: 2.8491552
• 摩尔折射率: 93.9801 cm^3
• 极化性: 36.4635 Å^3
• 极化表面积: 62.14 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: 1.35
• LOG S: -3.15
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3