N-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 850581
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-19(27)24-22-10-8-21(9-11-22)16-25-15-5-13-23(17-25,18-26)14-12-20-6-3-2-4-7-20/h2-4,6-11,26H,5,12-18H2,1H3,(H,24,27)
• InChIKey: BCCBUFLSYSHVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.27863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36178172
• LogD (pH = 7.4): 2.0137599
• Log P: 3.4878628
• 摩尔折射率: 111.5471 cm^3
• 极化性: 42.73187 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.19
• LOG S: -4.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7