1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 660951
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C23H29NO3/c25-17-20-8-6-19(7-9-20)16-23(27)24-14-12-21(13-15-24)22(26)11-10-18-4-2-1-3-5-18/h1-9,21-22,25-26H,10-17H2
• InChIKey: HAEVQKALNBSOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: 1-(1-{[4-(hydroxymethyl)phenyl]acetyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.66882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7801843
• LogD (pH = 7.4): 2.7801843
• Log P: 2.7801843
• 摩尔折射率: 107.9782 cm^3
• 极化性: 41.817528 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7