1-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 331534
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(CC(C(=O)N(Cc2cc(no2)c2ccccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-22(13-17-11-18(21-26-17)14-5-3-2-4-6-14)20(25)15-7-10-19(24)23(12-15)16-8-9-16/h2-6,11,15-16H,7-10,12-13H2,1H3
• InChIKey: VQANUIPACMWADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6153562
• LogD (pH = 7.4): 1.6153568
• Log P: 1.6153568
• 摩尔折射率: 97.3646 cm^3
• 极化性: 38.474808 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.48
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5