4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 620724
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H34N4O2/c1-18-4-2-3-5-20(18)16-25-11-8-21(9-12-25)26-13-6-19(7-14-26)23(29)27-15-10-24-22(28)17-27/h2-5,19,21H,6-17H2,1H3,(H,24,28)
• InChIKey: ZYUGPDKFCSVJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazin-2-one
• 别名: 4-{[1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.088474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.406728
• LogD (pH = 7.4): -1.8748705
• Log P: 0.8915821
• 摩尔折射率: 115.925 cm^3
• 极化性: 44.83915 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.37
• LOG S: -0.07
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4