4-(1-methylpiperidine-2-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 476023
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CN(C(=O)C2N(C)CCCC2)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-24-14-8-7-13-21(24)23(28)25-15-16-26(22(27)17-25)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,21H,7-8,13-17H2,1H3
• InChIKey: MTJCGMXIHINQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidine-2-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-methylpiperidine-2-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(1-methyl-2-piperidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.287915
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70449674
• LogD (pH = 7.4): 2.309544
• Log P: 2.6229365
• 摩尔折射率: 110.2206 cm^3
• 极化性: 44.03199 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3