[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

• ChemBase编号: 711618
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(noc1C1CC1)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1noc(n1)C1CC1
• InChI: InChI=1S/C15H25N3O3/c1-20-9-3-7-15(11-19)6-2-8-18(10-15)14-16-13(21-17-14)12-4-5-12/h12,19H,2-11H2,1H3
• InChIKey: QJCJWJBUWWAOHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7491152
• LogD (pH = 7.4): 1.7491163
• Log P: 1.7491163
• 摩尔折射率: 81.5569 cm^3
• 极化性: 30.340483 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -0.77
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7