1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 778968
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(onc1Cc1ccccc1)CN1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-18-8-5-6-12-21(18)27-17-20-11-7-13-26(15-20)16-23-24-22(25-28-23)14-19-9-3-2-4-10-19/h2-6,8-10,12,20H,7,11,13-17H2,1H3
• InChIKey: CSRGAFISVVLPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.346086
• LogD (pH = 7.4): 4.6816955
• Log P: 4.815469
• 摩尔折射率: 111.6347 cm^3
• 极化性: 42.515903 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 4.21
• LOG S: -4.51
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7