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

• ChemBase编号: 746525
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(Cc1ncccc1)CC)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-2-24(16-19-8-4-5-13-23-19)22(27)18-9-11-20(12-10-18)28-17-21(26)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-17H2,1H3
• InChIKey: ZCWLJNPDHQSRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-ethyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(pyridin-2-ylmethyl)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): 2.0097322
• LogD (pH = 7.4): 2.027179
• Log P: 2.0274065
• 摩尔折射率: 107.9173 cm^3
• 极化性: 41.42503 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.15
• LOG S: -2.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7