N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 427291
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(c1cc(ncc1)CCC)NCCC1OCCN(C1)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-4-14-11-13(5-7-17-14)16(20)18-8-6-15-12-19(2)9-10-21-15/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3,(H,18,20)
• InChIKey: FSAOXRQXRSVAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.2779045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6779661
• LogD (pH = 7.4): 0.81688356
• Log P: 1.0262353
• 摩尔折射率: 83.3248 cm^3
• 极化性: 32.092014 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6