2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 828903
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25NO3/c1-14(2)13-22-17-8-5-6-15(12-17)18(21)19-10-4-3-7-16(19)9-11-20/h5-6,8,12,16,20H,1,3-4,7,9-11,13H2,2H3
• InChIKey: WYBJYMYDJQMZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3681688
• LogD (pH = 7.4): 2.368169
• Log P: 2.368169
• 摩尔折射率: 87.8076 cm^3
• 极化性: 33.73995 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6