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

• ChemBase编号: 516980
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1c(noc1C)CC1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-22-20(23-26-16)14-18-9-12-24(13-10-18)15-19-6-4-17(5-7-19)8-11-21(2,3)25/h4-7,18,25H,8-15H2,1-3H3
• InChIKey: LURZULUQCOAYTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1694307
• LogD (pH = 7.4): 1.8714752
• Log P: 3.3543167
• 摩尔折射率: 105.8821 cm^3
• 极化性: 40.147476 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.87
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7