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

• ChemBase编号: 647471
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1noc(n1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-18-17(19-22-13)12-20-11-3-2-4-15(20)8-5-14-6-9-16(21)10-7-14/h6-7,9-10,15,21H,2-5,8,11-12H2,1H3
• InChIKey: LGQBRSWOVWSCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.300629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.76042
• LogD (pH = 7.4): 3.2120821
• Log P: 3.4009554
• 摩尔折射率: 86.9299 cm^3
• 极化性: 32.849743 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