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

• ChemBase编号: 752735
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-29-22-12-4-3-10-21(22)11-8-16-27-15-7-9-20(18-27)17-26-25(28)19-31-24-14-6-5-13-23(24)30-2/h3-6,8,10-14,20H,7,9,15-19H2,1-2H3,(H,26,28)/b11-8+
• InChIKey: VYSGSLXHQPPJMC-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.959855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6633017
• LogD (pH = 7.4): 2.436788
• Log P: 3.2583013
• 摩尔折射率: 123.3526 cm^3
• 极化性: 47.73405 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.36
• LOG S: -3.86
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8