2-(2-methoxyphenoxy)-N-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 537823
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-3-15-30-22-11-5-4-10-21(22)18-27-14-8-9-20(17-27)16-26-25(28)19-31-24-13-7-6-12-23(24)29-2/h3-7,10-13,20H,1,8-9,14-19H2,2H3,(H,26,28)
• InChIKey: UPRZRCFQKRPNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[2-(allyloxy)benzyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.0282345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5909522
• LogD (pH = 7.4): 2.3563216
• Log P: 3.3796353
• 摩尔折射率: 122.1967 cm^3
• 极化性: 47.655655 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.52
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10