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

• ChemBase编号: 663294
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(cc(o1)CN(C(=O)C1CCN(C(=O)COC)CC1)C)c1ccncc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H24N4O4/c1-22(12-16-11-17(21-27-16)14-3-7-20-8-4-14)19(25)15-5-9-23(10-6-15)18(24)13-26-2/h3-4,7-8,11,15H,5-6,9-10,12-13H2,1-2H3
• InChIKey: MJTMAEOUDPDJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22390847
• LogD (pH = 7.4): -0.21917543
• Log P: -0.21911468
• 摩尔折射率: 99.2496 cm^3
• 极化性: 39.022606 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.33
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6