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

• ChemBase编号: 329277
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC(C3CCN(CC3)CCc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-17-22(18(2)28-24-17)23(27)26-15-11-21(16-26)20-9-13-25(14-10-20)12-8-19-6-4-3-5-7-19/h3-7,20-21H,8-16H2,1-2H3
• InChIKey: MSYOAIIOFXFQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6636595
• LogD (pH = 7.4): 0.6095389
• Log P: 2.7253113
• 摩尔折射率: 113.1677 cm^3
• 极化性: 42.517857 Å^3
• 极化表面积: 49.58 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: 2.78
• LOG S: -4.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5