N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 732981
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C(=O)(N1CCC(NC(=O)c2nccnc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1nccnc1
• InChI: InChI=1S/C15H21N5O3/c21-14(13-11-16-3-4-17-13)18-12-1-5-19(6-2-12)15(22)20-7-9-23-10-8-20/h3-4,11-12H,1-2,5-10H2,(H,18,21)
• InChIKey: XHRWIGPWVBBJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.63406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8529261
• LogD (pH = 7.4): -1.852926
• Log P: -1.8529258
• 摩尔折射率: 82.6142 cm^3
• 极化性: 31.47064 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.27
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2