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

• ChemBase编号: 606143
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccncc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H27N3O4/c1-16(26)25-13-8-18(9-14-25)29-21-4-3-19(28-2)15-20(21)22(27)24-12-7-17-5-10-23-11-6-17/h3-6,10-11,15,18H,7-9,12-14H2,1-2H3,(H,24,27)
• InChIKey: WRCZKGAEOPGPBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66508687
• LogD (pH = 7.4): 0.7796456
• Log P: 0.781382
• 摩尔折射率: 109.8925 cm^3
• 极化性: 42.118114 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.9
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6