N-(6-cyanopyridin-3-yl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 637980
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H19N5O2/c19-11-14-4-5-15(12-21-14)22-18(24)23-9-6-17(7-10-23)25-13-16-3-1-2-8-20-16/h1-5,8,12,17H,6-7,9-10,13H2,(H,22,24)
• InChIKey: AXVIXBDJPRPHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.019096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8903538
• LogD (pH = 7.4): 0.8983821
• Log P: 0.89849555
• 摩尔折射率: 92.9928 cm^3
• 极化性: 35.162823 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.45
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4