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

• ChemBase编号: 529549
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(CC(C(=O)N(Cc2cc(no2)c2ccccc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-24(15-19-13-20(23-28-19)16-7-3-2-4-8-16)22(27)17-11-12-21(26)25(14-17)18-9-5-6-10-18/h2-4,7-8,13,17-18H,5-6,9-12,14-15H2,1H3
• InChIKey: NQHAUFCDJYYDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-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): 2.5044932
• LogD (pH = 7.4): 2.5044942
• Log P: 2.5044942
• 摩尔折射率: 106.5666 cm^3
• 极化性: 42.157238 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: 2.61
• LOG S: -3.98
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5