1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 344748
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CCC(CC1)O)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCN1CCC(CC1)O
• InChI: InChI=1S/C18H28N2O2/c1-15(2)14-22-18-5-3-4-16(12-18)13-19-8-11-20-9-6-17(21)7-10-20/h3-5,12,17,19,21H,1,6-11,13-14H2,2H3
• InChIKey: FNBPGCUFDCYVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• 别名: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1460896
• LogD (pH = 7.4): -0.16762479
• Log P: 1.6852386
• 摩尔折射率: 90.9573 cm^3
• 极化性: 35.81664 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.2
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8