2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 692144
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20-13-16(23-18-6-2-1-5-17(18)20)14-24-11-8-15(9-12-24)21(26)19-7-3-4-10-22-19/h1-7,10,13,15,21,26H,8-9,11-12,14H2,(H,23,25)
• InChIKey: ZNNVDXPNYPRUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.032629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84397805
• LogD (pH = 7.4): 2.2613926
• Log P: 2.4290931
• 摩尔折射率: 100.2018 cm^3
• 极化性: 40.56814 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.99
• LOG S: -1.14
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4