2-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 318174
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1C)CC1CCN(Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H25N3O3/c1-14-19-18(24-20-14)12-15-6-8-21(9-7-15)13-16-2-4-17(5-3-16)23-11-10-22/h2-5,15,22H,6-13H2,1H3
• InChIKey: PZELMLVMEFSTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)phenoxy]ethanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.9353718
• Log P: 1.9671453
• 摩尔折射率: 93.4087 cm^3
• 极化性: 35.38965 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8529567

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.47
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1