N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 428634
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: O1c2c(OCC1CNC(=O)c1cc(c(OC3CCN(CC3)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O5/c1-25-11-9-17(10-12-25)29-21-8-7-16(13-22(21)27-2)23(26)24-14-18-15-28-19-5-3-4-6-20(19)30-18/h3-8,13,17-18H,9-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: DUZQAIXFRVGDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.667721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69664675
• LogD (pH = 7.4): 1.0628821
• Log P: 2.1336462
• 摩尔折射率: 113.1272 cm^3
• 极化性: 43.957855 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.36
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5