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

• ChemBase编号: 436668
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c24-20-11-8-18(9-12-20)15-22(26)23-14-4-7-19(16-23)21(25)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19,24H,4,7,10,13-16H2
• InChIKey: OLUSWASZDNRMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.785347
• LogD (pH = 7.4): 3.7819533
• Log P: 3.7853904
• 摩尔折射率: 102.064 cm^3
• 极化性: 39.493088 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.48
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6