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

• ChemBase编号: 834115
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(onc1CC1CCN(Cc2c(nccc2)N)CC1)C1CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H23N5O/c18-16-14(2-1-7-19-16)11-22-8-5-12(6-9-22)10-15-20-17(23-21-15)13-3-4-13/h1-2,7,12-13H,3-6,8-11H2,(H2,18,19)
• InChIKey: AIDSQCWONVFQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4520837
• LogD (pH = 7.4): 1.3792467
• Log P: 2.1822665
• 摩尔折射率: 90.9094 cm^3
• 极化性: 33.60257 Å^3
• 极化表面积: 81.07 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: 1
• Log P: 0.44
• LOG S: -0.85
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5