5-cyclopropyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 511944
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(noc(c1)C1CC1)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(18-13-19(25-22-18)16-8-9-16)21-17-7-4-11-23(14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,13,16-17H,4,7-12,14H2,(H,21,24)
• InChIKey: QDVFAUQXUGXUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.497417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42061803
• LogD (pH = 7.4): 2.1880052
• Log P: 2.918632
• 摩尔折射率: 98.0441 cm^3
• 极化性: 37.077213 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6