3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 769954
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)NCC2CCN(Cc3cnccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13-17(14(2)24-21-13)18(23)20-11-15-5-8-22(9-6-15)12-16-4-3-7-19-10-16/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: MRBWFQNPJDWTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.340648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0697777
• LogD (pH = 7.4): -0.30658048
• Log P: 0.73724663
• 摩尔折射率: 93.9411 cm^3
• 极化性: 35.06672 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: 0.67
• LOG S: -0.87
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5