1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-phenylpiperidin-4-ol

• ChemBase编号: 318509
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(N3CCC(CC3)(c3ccccc3)O)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCC(CC1)(O)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H26N4O2/c27-21(16-6-7-16)26-11-8-18-19(14-26)23-15-24-20(18)25-12-9-22(28,10-13-25)17-4-2-1-3-5-17/h1-5,15-16,28H,6-14H2
• InChIKey: WGXBUPXVQBYCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-phenylpiperidin-4-ol
• 别名: 1-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7696018
• LogD (pH = 7.4): 1.7877494
• Log P: 1.787986
• 摩尔折射率: 108.6914 cm^3
• 极化性: 41.00053 Å^3
• 极化表面积: 69.56 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: 1.18
• LOG S: -2.97
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3