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

• ChemBase编号: 543787
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(C(=O)N)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-2-4-15-9-16(27-23-15)11-22-19(26)13-6-7-17(21-10-13)24-8-3-5-14(12-24)18(20)25/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: FFGANGDQISYWLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.152116
• LogD (pH = 7.4): 1.2387278
• Log P: 1.2399609
• 摩尔折射率: 102.4199 cm^3
• 极化性: 37.849216 Å^3
• 极化表面积: 114.35 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: 0.96
• LOG S: -2.73
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7