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

• ChemBase编号: 415446
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: o1c(nnc1NCC1CCN(Cc2oc(cc2)C)CC1)C1CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H24N4O2/c1-12-2-5-15(22-12)11-21-8-6-13(7-9-21)10-18-17-20-19-16(23-17)14-3-4-14/h2,5,13-14H,3-4,6-11H2,1H3,(H,18,20)
• InChIKey: KIUAADXZAWLHIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.966028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4704394
• LogD (pH = 7.4): 0.25987703
• Log P: 1.4862626
• 摩尔折射率: 90.9129 cm^3
• 极化性: 33.225918 Å^3
• 极化表面积: 67.33 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: 1.49
• LOG S: -3.18
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6