1-[1-(2-hydroxy-3-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 526271
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(c1O)C)CCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-16-7-5-11-19(21(16)25)22(26)23-14-6-10-18(15-23)20(24)13-12-17-8-3-2-4-9-17/h2-5,7-9,11,18,25H,6,10,12-15H2,1H3
• InChIKey: QBYLDODTFLDGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.968263
• LogD (pH = 7.4): 4.9392347
• Log P: 4.9686465
• 摩尔折射率: 103.0538 cm^3
• 极化性: 39.200783 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.65
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5