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

• ChemBase编号: 860372
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(c(c1)O)C)CCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-16-9-11-18(14-21(16)25)22(26)23-13-5-8-19(15-23)20(24)12-10-17-6-3-2-4-7-17/h2-4,6-7,9,11,14,19,25H,5,8,10,12-13,15H2,1H3
• InChIKey: IMZDPKPXFYEUBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3185596
• LogD (pH = 7.4): 4.3118243
• Log P: 4.3186464
• 摩尔折射率: 103.0538 cm^3
• 极化性: 39.198647 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: 2.54
• LOG S: -3.35
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5