4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}-N-(2-methoxyethyl)pyridine-2-carboxamide

• ChemBase编号: 765940
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CCC(Nc2cc(C(=O)NCCOC)ncc2)CC1)NCC
• Canonical SMILES: COCCNC(=O)c1nccc(c1)NC1CCN(CC1)C(=O)NCC
• InChI: InChI=1S/C17H27N5O3/c1-3-18-17(24)22-9-5-13(6-10-22)21-14-4-7-19-15(12-14)16(23)20-8-11-25-2/h4,7,12-13H,3,5-6,8-11H2,1-2H3,(H,18,24)(H,19,21)(H,20,23)
• InChIKey: XGDSCHFPVOAENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}-N-(2-methoxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}-N-(2-methoxyethyl)pyridine-2-carboxamide
• 别名: 4-({1-[(ethylamino)carbonyl]-4-piperidinyl}amino)-N-(2-methoxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.438426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9352878
• LogD (pH = 7.4): -0.85889417
• Log P: -0.85781837
• 摩尔折射率: 96.7858 cm^3
• 极化性: 36.021328 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.5
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7