2-(2-methoxyphenoxy)-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 329647
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(Cc2cnccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-8-2-3-9-20(19)27-16-21(25)23-13-18-7-5-11-24(15-18)14-17-6-4-10-22-12-17/h2-4,6,8-10,12,18H,5,7,11,13-16H2,1H3,(H,23,25)
• InChIKey: SVSSGQWOVFRXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.950364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1608733
• LogD (pH = 7.4): 0.6088236
• Log P: 1.5883844
• 摩尔折射率: 104.4139 cm^3
• 极化性: 40.79577 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.21
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7