3-({[2-(quinolin-8-yloxy)ethyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 665996
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12ncccc2cccc1OCCNCC1(O)CNCCC1
• Canonical SMILES: OC1(CNCCOc2cccc3c2nccc3)CCCNC1
• InChI: InChI=1S/C17H23N3O2/c21-17(7-3-8-18-12-17)13-19-10-11-22-15-6-1-4-14-5-2-9-20-16(14)15/h1-2,4-6,9,18-19,21H,3,7-8,10-13H2
• InChIKey: BSYICCFOKCZUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(quinolin-8-yloxy)ethyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[2-(quinolin-8-yloxy)ethyl]amino}methyl)piperidin-3-ol
• 别名: 3-({[2-(quinolin-8-yloxy)ethyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.059412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.298939
• LogD (pH = 7.4): -1.8893815
• Log P: 0.94365364
• 摩尔折射率: 85.2844 cm^3
• 极化性: 35.321175 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -0.89
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6