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

• ChemBase编号: 321586
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-3-4-7-21(18)14-23(17-26)12-5-13-25(16-23)15-20-8-10-22(11-9-20)24-19(2)27/h3-4,6-11,26H,5,12-17H2,1-2H3,(H,24,27)
• InChIKey: FKFMTVOFPWSZHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41764662
• LogD (pH = 7.4): 2.060854
• Log P: 3.5567157
• 摩尔折射率: 111.9873 cm^3
• 极化性: 42.6522 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6