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

• ChemBase编号: 778153
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N2O2S/c23-18-12-15(21-17-5-2-1-4-16(17)18)13-22-9-7-14(8-10-22)20(24)19-6-3-11-25-19/h1-6,11-12,14,20,24H,7-10,13H2,(H,21,23)
• InChIKey: BBMUDYAMNSDXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8907831
• LogD (pH = 7.4): 3.1946967
• Log P: 3.3259857
• 摩尔折射率: 99.6957 cm^3
• 极化性: 40.100403 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.48
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4