1-(diphenylmethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine

• ChemBase编号: 728423
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c(coc1C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-18-23-21(17-26-18)16-24-12-14-25(15-13-24)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,22H,12-16H2,1H3
• InChIKey: DSGKAYYAJRPNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0653143
• LogD (pH = 7.4): 2.8119555
• Log P: 3.4169035
• 摩尔折射率: 104.1741 cm^3
• 极化性: 40.653324 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.34
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5