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

• ChemBase编号: 693717
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(ccc(c1)CN1CCC(CNC(=O)C)CC1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C18H28N2O3/c1-3-23-18-5-4-16(10-17(18)13-21)12-20-8-6-15(7-9-20)11-19-14(2)22/h4-5,10,15,21H,3,6-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: YKCVDOHJPIYGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9554889
• LogD (pH = 7.4): -0.1905929
• Log P: 0.83705467
• 摩尔折射率: 92.272 cm^3
• 极化性: 35.717854 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7