1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-methylpentan-1-one

• ChemBase编号: 736156
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(C(=O)CCC(C)C)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CC(CCC(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H29NO2/c1-15(2)6-13-19(22)20-14-4-3-5-17(20)10-7-16-8-11-18(21)12-9-16/h8-9,11-12,15,17,21H,3-7,10,13-14H2,1-2H3
• InChIKey: ZESDDMBUYIQFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-methylpentan-1-one
• 别名: 4-{2-[1-(4-methylpentanoyl)-2-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.357983
• LogD (pH = 7.4): 4.3546543
• Log P: 4.358027
• 摩尔折射率: 90.3985 cm^3
• 极化性: 35.35707 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.96
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5