2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 338954
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccccc1OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30N2O5/c1-17(27)26-14-11-19(12-15-26)31-23-9-8-20(29-2)16-21(23)24(28)25-13-10-18-6-4-5-7-22(18)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,25,28)
• InChIKey: WKUMMWRAUNMMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.724028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.841383
• LogD (pH = 7.4): 1.841383
• Log P: 1.8413832
• 摩尔折射率: 118.5126 cm^3
• 极化性: 45.531998 Å^3
• 极化表面积: 77.1 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: 1.69
• LOG S: -4.6
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6