2-(4-acetylphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 457000
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)COc1ccc(cc1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-20(28)23-10-12-24(13-11-23)30-19-25(29)27(16-14-21-7-4-3-5-8-21)18-22-9-6-15-26(2)17-22/h3-5,7-8,10-13,22H,6,9,14-19H2,1-2H3
• InChIKey: PWYHYTIAALABGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(4-acetylphenoxy)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 16.094397
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.071638905
• LogD (pH = 7.4): 1.5933262
• Log P: 3.0337129
• 摩尔折射率: 120.1621 cm^3
• 极化性: 46.60204 Å^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.12