4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 327416
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(C2N(C3CCN(CC3)CCc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H31N3O/c1-17-22(18(2)26-23-17)21-9-6-13-25(21)20-11-15-24(16-12-20)14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-16H2,1-2H3
• InChIKey: YMWBILZVFJVBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-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): -2.0662854
• LogD (pH = 7.4): 0.52927995
• Log P: 3.1156244
• 摩尔折射率: 107.8138 cm^3
• 极化性: 41.215927 Å^3
• 极化表面积: 32.51 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: 2.91
• LOG S: -3.26
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5