1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 634721
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CC(N3CCCC3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-15-18(19(21-25-15)16-8-3-2-4-9-16)20(24)23-13-7-10-17(14-23)22-11-5-6-12-22/h2-4,8-9,17H,5-7,10-14H2,1H3
• InChIKey: KZNLKAYRLILLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3512049
• LogD (pH = 7.4): 1.3111768
• Log P: 2.7584271
• 摩尔折射率: 99.057 cm^3
• 极化性: 38.513264 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3