2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 743175
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(C(=O)NCCC)cccn1)N1CC(CO)CCC1
• Canonical SMILES: CCCNC(=O)c1cccnc1N1CCCC(C1)CO
• InChI: InChI=1S/C15H23N3O2/c1-2-7-17-15(20)13-6-3-8-16-14(13)18-9-4-5-12(10-18)11-19/h3,6,8,12,19H,2,4-5,7,9-11H2,1H3,(H,17,20)
• InChIKey: RCJULDIVPGCUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-1-piperidinyl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.186734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0864025
• LogD (pH = 7.4): 1.2297386
• Log P: 1.2319386
• 摩尔折射率: 80.3344 cm^3
• 极化性: 29.876614 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5