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

• ChemBase编号: 767641
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C26H36N2O4/c1-4-32-25-11-7-21(15-22(25)18-29)17-28-13-5-6-20(16-28)8-12-26(30)27-24-10-9-23(31-3)14-19(24)2/h7,9-11,14-15,20,29H,4-6,8,12-13,16-18H2,1-3H3,(H,27,30)
• InChIKey: YNNWJWUMIXNNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0131372
• LogD (pH = 7.4): 2.7570853
• Log P: 3.920716
• 摩尔折射率: 129.8911 cm^3
• 极化性: 49.583935 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7