N-[(1-benzylpiperidin-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]-N-methylacetamide

• ChemBase编号: 634016
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O2/c1-24(23(27)15-19-7-9-22(18-26)10-8-19)16-21-11-13-25(14-12-21)17-20-5-3-2-4-6-20/h2-10,21,26H,11-18H2,1H3
• InChIKey: ZVOSNOQLDSJMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-[4-(hydroxymethyl)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4988553
• LogD (pH = 7.4): 1.1001687
• Log P: 2.6959338
• 摩尔折射率: 110.6788 cm^3
• 极化性: 42.81517 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7