1-(diphenylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine

• ChemBase编号: 591302
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17-21(27-16-23-17)22(26)25-14-12-24(13-15-25)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,20H,12-15H2,1H3
• InChIKey: SLOADKQENNZBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• 别名: 1-(diphenylmethyl)-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4483329
• LogD (pH = 7.4): 2.5502088
• Log P: 2.620334
• 摩尔折射率: 105.0537 cm^3
• 极化性: 40.10034 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4