4-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}-1-methylpiperidin-4-ol

• ChemBase编号: 522556
• 分子式: C18H38N2O2
• 平均质量: 314.50652
• 单一同位素质量: 314.29332847
• SMILES: N1(CCC(CC1)(CCNCCC(CCCC(O)(C)C)C)O)C
• Canonical SMILES: CC(CCNCCC1(O)CCN(CC1)C)CCCC(O)(C)C
• InChI: InChI=1S/C18H38N2O2/c1-16(6-5-8-17(2,3)21)7-12-19-13-9-18(22)10-14-20(4)15-11-18/h16,19,21-22H,5-15H2,1-4H3
• InChIKey: YZMNQSUPHADCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}-1-methylpiperidin-4-ol
• IUPAC传统名: 4-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}-1-methylpiperidin-4-ol
• 别名: 4-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}-1-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.659389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9714146
• LogD (pH = 7.4): -2.805747
• Log P: 1.3326513
• 摩尔折射率: 94.4027 cm^3
• 极化性: 37.451656 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -1.75
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 10