1-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one

• ChemBase编号: 485250
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H27NO3/c25-17-20-10-8-19(9-11-20)15-23(27)24-14-4-7-21(16-24)22(26)13-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,21,25H,4,7,12-17H2
• InChIKey: HNDLTECUFUWUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-3-phenylpropan-1-one
• 别名: 1-(1-{[4-(hydroxymethyl)phenyl]acetyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 15.007469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.321606
• LogD (pH = 7.4): 3.321606
• Log P: 3.321606
• 摩尔折射率: 106.899 cm^3
• 极化性: 41.34595 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7