1-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 678328
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)c2ccc(cc2)O)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c22-18-10-8-16(9-11-18)20(24)21-12-4-7-17(14-21)19(23)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,22H,4,7,12-14H2
• InChIKey: BVYKRYSUMWEUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(4-hydroxybenzoyl)piperidin-3-yl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 8.461629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3601851
• LogD (pH = 7.4): 3.324761
• Log P: 3.3606563
• 摩尔折射率: 93.4116 cm^3
• 极化性: 35.58921 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.58
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4