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

• ChemBase编号: 793006
• 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)NCC1CCN(c2ccccc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCC1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18-12-17(21-24-18)19(23)20-13-15-8-10-22(11-9-15)16-6-4-3-5-7-16/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,20,23)
• InChIKey: VPQZNFQSHUTJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.956611
• LogD (pH = 7.4): 3.2579517
• Log P: 3.2635415
• 摩尔折射率: 96.016 cm^3
• 极化性: 35.65693 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5