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

• ChemBase编号: 839897
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(cc(o1)CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccn1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-16-12-18(22-27-16)17-4-2-3-9-21-17)19(25)15-7-10-24(11-8-15)20(26)14-5-6-14/h2-4,9,12,14-15H,5-8,10-11,13H2,1H3
• InChIKey: XLSOKTGSBJXKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-methyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1206443
• LogD (pH = 7.4): 1.1206533
• Log P: 1.1206534
• 摩尔折射率: 99.8234 cm^3
• 极化性: 39.4362 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5