1-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 647577
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(cc(o1)CNC(=O)C1CCN(CC1)C(C)C)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)22-8-5-14(6-9-22)18(23)20-12-16-10-17(21-24-16)15-4-3-7-19-11-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: SMJCJWOJMMMSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.112558
• LogD (pH = 7.4): -0.78029627
• Log P: 1.2778194
• 摩尔折射率: 92.7957 cm^3
• 极化性: 36.787296 Å^3
• 极化表面积: 71.26 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: 0.6
• LOG S: -2.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5