1-(4-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 535203
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H21N5O2/c24-14-17-9-11-26-22(13-17)28-12-4-5-18(16-28)23(29)27-20-7-1-2-8-21(20)30-19-6-3-10-25-15-19/h1-3,6-11,13,15,18H,4-5,12,16H2,(H,27,29)
• InChIKey: RMBJBMXNTWMWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4-cyanopyridin-2-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-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): 3.2134311
• LogD (pH = 7.4): 3.2594717
• Log P: 3.2601056
• 摩尔折射率: 114.9539 cm^3
• 极化性: 42.94336 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: 2.16
• LOG S: -4.22
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5