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

• ChemBase编号: 346486
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(oc(n1)CN1CC(CC=C(C)C)(CO)CCC1)C(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1nnc(o1)C(C)C)CC=C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)6-8-17(12-21)7-5-9-20(11-17)10-15-18-19-16(22-15)14(3)4/h6,14,21H,5,7-12H2,1-4H3
• InChIKey: OJGPNBKQUOWCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: {1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.061465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36811674
• LogD (pH = 7.4): 1.722105
• Log P: 1.8635498
• 摩尔折射率: 90.4834 cm^3
• 极化性: 34.154724 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: 2.99
• LOG S: -2.99
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6