N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 405667
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C22H28N2O3/c1-26-20-9-8-16(21(14-20)27-2)10-12-24-22(25)18-6-3-5-17(13-18)19-7-4-11-23-15-19/h3,5-6,8-9,13-14,19,23H,4,7,10-12,15H2,1-2H3,(H,24,25)
• InChIKey: BFGNQIHWPODKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.009882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28778183
• LogD (pH = 7.4): 0.45435745
• Log P: 2.9283726
• 摩尔折射率: 107.6711 cm^3
• 极化性: 41.397137 Å^3
• 极化表面积: 59.59 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: 2.92
• LOG S: -4.38
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7