5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 625268
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(noc(c1)CCC)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-2-5-16-12-17(21-24-16)18(23)20-14-7-10-22(11-8-14)13-15-6-3-4-9-19-15/h3-4,6,9,12,14H,2,5,7-8,10-11,13H2,1H3,(H,20,23)
• InChIKey: ZZPNUZMSAWREFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.531462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01368793
• LogD (pH = 7.4): 1.4163667
• Log P: 1.579689
• 摩尔折射率: 92.7624 cm^3
• 极化性: 35.149002 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6