1-[1-(2,4-dimethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 485474
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H27NO2/c1-17-10-12-21(18(2)15-17)23(26)24-14-6-9-20(16-24)22(25)13-11-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3
• InChIKey: YQUCSWWWHXVITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.64287
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.135633
• LogD (pH = 7.4): 5.135633
• Log P: 5.135633
• 摩尔折射率: 106.1141 cm^3
• 极化性: 40.37277 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5