N,N-diethyl-1-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 450697
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C24H36N4O3/c1-4-26(5-2)24(31)20-10-13-27(14-11-20)22(29)16-21-23(30)25-12-15-28(21)17-19-8-6-18(3)7-9-19/h6-9,20-21H,4-5,10-17H2,1-3H3,(H,25,30)
• InChIKey: PLKJDYSBFLKLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.186567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07208578
• LogD (pH = 7.4): 1.0899704
• Log P: 1.1457537
• 摩尔折射率: 122.116 cm^3
• 极化性: 47.09474 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.41
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5