N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 861451
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)C)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-17(19-7-6-12-23-15-19)24(2)22(27)18-8-10-20(11-9-18)28-16-21(26)25-13-4-3-5-14-25/h6-12,15,17H,3-5,13-14,16H2,1-2H3
• InChIKey: HBQRSJZQPSAPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9368408
• LogD (pH = 7.4): 2.0047445
• Log P: 2.0057015
• 摩尔折射率: 108.1097 cm^3
• 极化性: 41.42379 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6