[4-benzyl-1-(2,4-dimethylbenzoyl)piperidin-4-yl]methanol

• ChemBase编号: 335652
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)c1c(cc(cc1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-17-8-9-20(18(2)14-17)21(25)23-12-10-22(16-24,11-13-23)15-19-6-4-3-5-7-19/h3-9,14,24H,10-13,15-16H2,1-2H3
• InChIKey: MIWSBSDHBMTTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-benzyl-1-(2,4-dimethylbenzoyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-benzyl-1-(2,4-dimethylbenzoyl)piperidin-4-yl]methanol
• 别名: [4-benzyl-1-(2,4-dimethylbenzoyl)-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): 4.0331144
• LogD (pH = 7.4): 4.033115
• Log P: 4.033115
• 摩尔折射率: 102.6486 cm^3
• 极化性: 38.99972 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4