1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 556447
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-18-6-5-9-20(14-18)15-21(25)23-12-10-22(17-24,11-13-23)16-19-7-3-2-4-8-19/h2-9,14,24H,10-13,15-17H2,1H3
• InChIKey: IGABYVNLVQTPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: {4-benzyl-1-[(3-methylphenyl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4998589
• LogD (pH = 7.4): 3.4998589
• Log P: 3.4998589
• 摩尔折射率: 101.6588 cm^3
• 极化性: 39.298664 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.09
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5