{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 529927
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(onc1CN1CC(CO)(CCC1)CCOC)C1CC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H25N3O3/c1-20-8-6-15(11-19)5-2-7-18(10-15)9-13-16-14(21-17-13)12-3-4-12/h12,19H,2-11H2,1H3
• InChIKey: GSONBQFPSFBJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35573894
• LogD (pH = 7.4): 1.0340672
• Log P: 1.0554686
• 摩尔折射率: 80.6347 cm^3
• 极化性: 30.717524 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.19
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7