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

• ChemBase编号: 734885
• 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)CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H21N5O2/c24-15-17-7-11-26-22(14-17)28-12-8-18(9-13-28)23(29)27-19-3-5-20(6-4-19)30-21-2-1-10-25-16-21/h1-7,10-11,14,16,18H,8-9,12-13H2,(H,27,29)
• InChIKey: NBAHHCJYHSUQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanopyridin-2-yl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-cyanopyridin-2-yl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(4-cyanopyridin-2-yl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0566673
• LogD (pH = 7.4): 3.1035583
• Log P: 3.1041982
• 摩尔折射率: 115.1079 cm^3
• 极化性: 42.94148 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: 2.89
• LOG S: -4.84
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5