1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 693703
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1onc(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O3/c1-13(2)16-11-17(26-22-16)19(25)23-9-6-14(7-10-23)18(24)21-12-15-5-3-4-8-20-15/h3-5,8,11,13-14H,6-7,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: CKRVGLCLVOZRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(3-isopropylisoxazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99081063
• LogD (pH = 7.4): 1.0085622
• Log P: 1.0087937
• 摩尔折射率: 97.0765 cm^3
• 极化性: 36.702557 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -0.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5