3-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 732249
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CC(C(=O)N)(CCC1)CC)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Nc1ccccc1Oc1cccnc1)C(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-2-20(18(21)25)10-6-12-24(14-20)19(26)23-16-8-3-4-9-17(16)27-15-7-5-11-22-13-15/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H2,21,25)(H,23,26)
• InChIKey: DYNGJQZSQBCOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: 3-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]piperidine-1,3-dicarboxamide
• 别名: 3-ethyl-N~1~-[2-(pyridin-3-yloxy)phenyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.756445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9835547
• LogD (pH = 7.4): 2.0293927
• Log P: 2.030036
• 摩尔折射率: 102.6271 cm^3
• 极化性: 39.154556 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5