1-[4-(diphenylmethyl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 849048
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-18-16-21(28-24-18)17-22(27)25-12-14-26(15-13-25)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,23H,12-15,17H2,1H3
• InChIKey: MCZXEZPPUQTJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(diphenylmethyl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 1-(diphenylmethyl)-4-[(3-methyl-5-isoxazolyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4595562
• LogD (pH = 7.4): 2.8607914
• Log P: 3.0231533
• 摩尔折射率: 109.8377 cm^3
• 极化性: 42.151436 Å^3
• 极化表面积: 49.58 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: 2.68
• LOG S: -4.23
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5