3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 590054
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-21(24-12-4-5-13-24)11-10-17-7-6-14-25(16-17)22(27)19-15-20(28-23-19)18-8-2-1-3-9-18/h1-3,8-9,15,17H,4-7,10-14,16H2
• InChIKey: XKKPIHZFWNEKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4193017
• LogD (pH = 7.4): 2.419302
• Log P: 2.419302
• 摩尔折射率: 107.6511 cm^3
• 极化性: 41.95735 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: 1.64
• LOG S: -4.5
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5