1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methoxymethyl)piperidine

• ChemBase编号: 753922
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(noc1CN1C(COC)CCCC1)C1CC1
• Canonical SMILES: COCC1CCCCN1Cc1onc(n1)C1CC1
• InChI: InChI=1S/C13H21N3O2/c1-17-9-11-4-2-3-7-16(11)8-12-14-13(15-18-12)10-5-6-10/h10-11H,2-9H2,1H3
• InChIKey: YWYPNKIVGSEMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methoxymethyl)piperidine
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44532865
• LogD (pH = 7.4): 1.7377698
• Log P: 1.8561575
• 摩尔折射率: 69.4231 cm^3
• 极化性: 26.397629 Å^3
• 极化表面积: 51.39 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: 1.22
• LOG S: -0.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4