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

• ChemBase编号: 751313
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(C3CN(CC3)CCc3ccccc3)CC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-20(23-27-22-16)21(26)25-13-9-18(10-14-25)19-8-12-24(15-19)11-7-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3
• InChIKey: JWNOCTKRXNSMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3402618
• LogD (pH = 7.4): -0.6062384
• Log P: 2.1359
• 摩尔折射率: 106.5746 cm^3
• 极化性: 39.89724 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5