2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 513065
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCCCC2)CCCC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C25H38N4O2/c1-20-7-9-21(10-8-20)18-28-16-13-26-24(31)22(28)17-23(30)27-19-25(11-3-4-12-25)29-14-5-2-6-15-29/h7-10,22H,2-6,11-19H2,1H3,(H,26,31)(H,27,30)
• InChIKey: UMEUWCNCOFWTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.315776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8414932
• LogD (pH = 7.4): 0.54955685
• Log P: 2.642423
• 摩尔折射率: 124.1885 cm^3
• 极化性: 48.523746 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.58
• LOG S: -1.93
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7