N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 779184
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(CC(CCNC(=O)COc2cnccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)COc1cccnc1
• InChI: InChI=1S/C15H23N3O2/c1-18-9-3-4-13(11-18)6-8-17-15(19)12-20-14-5-2-7-16-10-14/h2,5,7,10,13H,3-4,6,8-9,11-12H2,1H3,(H,17,19)
• InChIKey: BGBCJNLAOOXKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.082564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.999651
• LogD (pH = 7.4): -1.5775783
• Log P: 0.42459443
• 摩尔折射率: 78.0379 cm^3
• 极化性: 30.529175 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.19
• LOG S: -2.24
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6