N-[1-(3-methylphenyl)piperidin-4-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 560815
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)18-12-17(21-24-18)19(23)20-15-7-9-22(10-8-15)16-6-4-5-14(3)11-16/h4-6,11-13,15H,7-10H2,1-3H3,(H,20,23)
• InChIKey: HUXHLEHOMURZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(3-methylphenyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[1-(3-methylphenyl)-4-piperidinyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.51898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0307555
• LogD (pH = 7.4): 3.3112988
• Log P: 3.3163621
• 摩尔折射率: 96.2392 cm^3
• 极化性: 35.580368 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4