N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 484719
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)CCc1ncccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-15-11-17(26-22-15)12-21-19(25)14-6-7-18(24)23(13-14)10-8-16-5-3-4-9-20-16/h3-5,9,11,14H,2,6-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: UVITWNQXRRQAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.231752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5062556
• LogD (pH = 7.4): 0.5496468
• Log P: 0.5502318
• 摩尔折射率: 96.3438 cm^3
• 极化性: 36.902695 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.09
• LOG S: -3.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6