N-(2-{[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 752618
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H25N5O3/c1-21(2)17(25)22-10-4-6-14(12-22)16(24)20-9-8-19-15(23)13-5-3-7-18-11-13/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: CMNQDKAZODRPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{2-[(3-pyridinylcarbonyl)amino]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.814686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1701148
• LogD (pH = 7.4): -1.165078
• Log P: -1.1650132
• 摩尔折射率: 93.5834 cm^3
• 极化性: 35.406075 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.66
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5