N-[2-(dimethylamino)ethyl]-3-[1-(5-hydroxypyridine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 841889
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCN(C)C)c1ncc(cc1)O
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(=O)c1ccc(cn1)O)C
• InChI: InChI=1S/C18H28N4O3/c1-21(2)12-9-19-17(24)6-3-14-7-10-22(11-8-14)18(25)16-5-4-15(23)13-20-16/h4-5,13-14,23H,3,6-12H2,1-2H3,(H,19,24)
• InChIKey: HSKXCOYWYNHGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(5-hydroxypyridine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(5-hydroxypyridine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(5-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 7.7419896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4490886
• LogD (pH = 7.4): -0.79439867
• Log P: -0.53313965
• 摩尔折射率: 96.6778 cm^3
• 极化性: 37.000134 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.78
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7