2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 643937
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)C)CCC(N(CC(=O)c2ccc(cc2)O)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H22N2O3/c1-12(19)18-9-7-14(8-10-18)17(2)11-16(21)13-3-5-15(20)6-4-13/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: GIVHVPMGILJPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone
• 别名: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8553643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2496303
• LogD (pH = 7.4): 0.013762136
• Log P: -0.07350295
• 摩尔折射率: 81.593 cm^3
• 极化性: 31.408506 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4