3-(2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 392565
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(nnc(o1)C)CN1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1nnc(o1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-18-19-17(22-13)12-20-10-3-2-6-15(20)9-8-14-5-4-7-16(21)11-14/h4-5,7,11,15,21H,2-3,6,8-10,12H2,1H3
• InChIKey: ZLLFRFAXLAWAME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1830086
• LogD (pH = 7.4): 1.560461
• Log P: 2.1565843
• 摩尔折射率: 87.0557 cm^3
• 极化性: 32.8504 Å^3
• 极化表面积: 62.39 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: 2.79
• LOG S: -2.19
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5