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

• ChemBase编号: 469018
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1c(noc1CN1CC(CC=C)(CO)CCC1)C1CC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H23N3O2/c1-2-6-15(11-19)7-3-8-18(10-15)9-13-16-14(17-20-13)12-4-5-12/h2,12,19H,1,3-11H2
• InChIKey: AQDZQKKHBGCILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5125619
• LogD (pH = 7.4): 1.8972307
• Log P: 2.0513217
• 摩尔折射率: 78.5999 cm^3
• 极化性: 29.752949 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.08
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6