4-[2-(oxolan-3-yl)ethyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 335451
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CN(CC1)CCC1COCC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCC2COCC2)CCN1c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22-16-23(12-10-18-11-15-26-17-18)13-14-24(22)21-9-5-4-8-20(21)19-6-2-1-3-7-19/h1-9,18H,10-17H2
• InChIKey: BGTZGXNFESIWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-3-yl)ethyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(oxolan-3-yl)ethyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[2-(tetrahydro-3-furanyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.529093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4119655
• LogD (pH = 7.4): 2.73469
• Log P: 2.864008
• 摩尔折射率: 103.9266 cm^3
• 极化性: 41.69335 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5