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

• ChemBase编号: 364621
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)COc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)COc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24-15-8-11-21(17-24)18-25(16-14-20-9-4-2-5-10-20)23(26)19-27-22-12-6-3-7-13-22/h2-7,9-10,12-13,21H,8,11,14-19H2,1H3
• InChIKey: LEXINTYEFZDLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580673
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3707136
• LogD (pH = 7.4): 2.0356786
• Log P: 3.4760654
• 摩尔折射率: 109.7593 cm^3
• 极化性: 42.884518 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8