1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 709106
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)COc2cnccc2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)COc1cccnc1
• InChI: InChI=1S/C22H23N3O3/c1-16-4-5-17-13-18(6-7-20(17)24-16)22(27)8-11-25(12-9-22)21(26)15-28-19-3-2-10-23-14-19/h2-7,10,13-14,27H,8-9,11-12,15H2,1H3
• InChIKey: CJVFFZZXFLHFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 4-(2-methylquinolin-6-yl)-1-[(pyridin-3-yloxy)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.959058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76426655
• LogD (pH = 7.4): 0.9685959
• Log P: 0.9716212
• 摩尔折射率: 104.8038 cm^3
• 极化性: 42.062355 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4