1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 319767
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: N1(C(=O)c2ccc(cc2)CC)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H27NO2/c1-2-18-10-13-20(14-11-18)23(26)24-16-6-9-21(17-24)22(25)15-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,2,6,9,12,15-17H2,1H3
• InChIKey: AXZXBZFKZBCORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(4-ethylbenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.644642
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.06678
• LogD (pH = 7.4): 5.0667806
• Log P: 5.0667806
• 摩尔折射率: 105.6739 cm^3
• 极化性: 40.44979 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.67
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6