1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 504540
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(on1)CN1CC(COC)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-27-17-18-9-8-14-26(15-18)16-21-24-23(25-28-21)22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,22H,8-9,14-17H2,1H3
• InChIKey: MFEWEIMFKYDKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5436807
• LogD (pH = 7.4): 4.061076
• Log P: 4.2917614
• 摩尔折射率: 111.7543 cm^3
• 极化性: 42.59937 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: 2.9
• LOG S: -4.03
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6