1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 633466
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CCC(C3CN(CC3)CCc3ccccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-2-21-22(24-17-28-21)23(27)26-14-10-19(11-15-26)20-9-13-25(16-20)12-8-18-6-4-3-5-7-18/h3-7,17,19-20H,2,8-16H2,1H3
• InChIKey: GYAXBVFLMBAMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39650214
• LogD (pH = 7.4): 0.33752126
• Log P: 3.0796597
• 摩尔折射率: 111.9956 cm^3
• 极化性: 42.597824 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.62
• LOG S: -3.93
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5