N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 513140
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OCC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22-20(7-5-9-21(22)27-3)16-25(2)23(26)18-12-10-17(11-13-18)19-8-6-14-24-15-19/h5,7,9-13,19,24H,4,6,8,14-16H2,1-3H3
• InChIKey: XMDIAPVPSODYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.0018740881
• LogD (pH = 7.4): 0.71409607
• Log P: 3.2201955
• 摩尔折射率: 112.5614 cm^3
• 极化性: 43.239193 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4