3-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 490217
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c(onc1CC1CC1)CN1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C15H25N3O2/c19-8-2-4-13-3-1-7-18(10-13)11-15-16-14(17-20-15)9-12-5-6-12/h12-13,19H,1-11H2
• InChIKey: ABKBYVMQYWBGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021919843
• LogD (pH = 7.4): 1.619234
• Log P: 1.9208223
• 摩尔折射率: 78.8868 cm^3
• 极化性: 29.998007 Å^3
• 极化表面积: 62.39 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: 1.35
• LOG S: -2.32
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7