1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 768658
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)c1nccnc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1)NCc1cccnc1
• InChI: InChI=1S/C22H28N6O2/c29-21(26-14-17-3-1-7-23-13-17)18-4-2-10-28(16-18)19-5-11-27(12-6-19)22(30)20-15-24-8-9-25-20/h1,3,7-9,13,15,18-19H,2,4-6,10-12,14,16H2,(H,26,29)
• InChIKey: ORYZLAQIRPPUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(pyrazin-2-ylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.198005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0214863
• LogD (pH = 7.4): -2.597087
• Log P: -0.59889793
• 摩尔折射率: 113.0976 cm^3
• 极化性: 43.459053 Å^3
• 极化表面积: 91.32 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.37
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5