3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 423768
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-17-2-4-19(5-3-17)16-26-9-8-23-22(28)20(26)14-21(27)25-12-10-24(11-13-25)15-18-6-7-18/h2-5,18,20H,6-16H2,1H3,(H,23,28)
• InChIKey: QVVCCKNXZKRDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(cyclopropylmethyl)-1-piperazinyl]-2-oxoethyl}-4-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.31638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9759469
• LogD (pH = 7.4): 0.7657782
• Log P: 1.3463145
• 摩尔折射率: 110.6134 cm^3
• 极化性: 42.996986 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -0.79
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6