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

• ChemBase编号: 426904
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nonc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1nonc1)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-20(19-14-21-26-22-19)24-13-9-18(15-24)17-7-11-23(12-8-17)10-6-16-4-2-1-3-5-16/h1-5,14,17-18H,6-13,15H2
• InChIKey: KUIYZMLHCSRBHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3844315
• LogD (pH = 7.4): -0.11124223
• Log P: 2.00453
• 摩尔折射率: 101.9831 cm^3
• 极化性: 38.137646 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: 2.74
• LOG S: -3.1
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5