2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 786142
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C1(CCN(Cc2cc(=O)c(co2)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-15(22)20(16-6-4-3-5-7-16)8-10-21(11-9-20)13-17-12-18(23)19(24-2)14-25-17/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: CPAYXKBEHGHLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
• 别名: 2-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.616932
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3025702
• LogD (pH = 7.4): 2.3527398
• Log P: 2.4136462
• 摩尔折射率: 98.2727 cm^3
• 极化性: 37.22377 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.23
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5