1-(6-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 626289
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H21N5O2/c24-14-18-7-3-11-22(26-18)28-13-5-6-17(16-28)23(29)27-20-9-1-2-10-21(20)30-19-8-4-12-25-15-19/h1-4,7-12,15,17H,5-6,13,16H2,(H,27,29)
• InChIKey: JQQSTCFFWJOSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(6-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(6-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5991683
• LogD (pH = 7.4): 3.6453207
• Log P: 3.645956
• 摩尔折射率: 114.5819 cm^3
• 极化性: 42.949413 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.32
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5