1-(6-cyanopyridin-2-yl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 377246
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nc(C#N)ccc3)CC2)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H24N6O/c1-16-14-17(2)29(27-16)21-8-6-19(7-9-21)26-23(30)18-10-12-28(13-11-18)22-5-3-4-20(15-24)25-22/h3-9,14,18H,10-13H2,1-2H3,(H,26,30)
• InChIKey: JUYNHFWOJPEQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-2-yl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-cyanopyridin-2-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(6-cyanopyridin-2-yl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6225612
• LogD (pH = 7.4): 3.6241634
• Log P: 3.624184
• 摩尔折射率: 118.7549 cm^3
• 极化性: 44.117577 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.79
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4