6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 578060
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CO)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC(C1)CO
• InChI: InChI=1S/C19H26N4O3/c1-2-4-16-9-17(26-22-16)11-21-19(25)15-6-7-18(20-10-15)23-8-3-5-14(12-23)13-24/h6-7,9-10,14,24H,2-5,8,11-13H2,1H3,(H,21,25)
• InChIKey: MXSNVQIJLYVDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[3-(hydroxymethyl)-1-piperidinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.243565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5495226
• LogD (pH = 7.4): 1.636858
• Log P: 1.6381025
• 摩尔折射率: 100.8133 cm^3
• 极化性: 37.23876 Å^3
• 极化表面积: 91.49 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: 1.82
• LOG S: -5.44
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5