2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 388856
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C1(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)n1cccn1)C)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-25(16-17-6-4-9-19(14-17)27-12-5-10-24-27)21(28)15-20-22(29)23-11-13-26(20)18-7-2-3-8-18/h4-6,9-10,12,14,18,20H,2-3,7-8,11,13,15-16H2,1H3,(H,23,29)
• InChIKey: MANWALBXYNXFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.282339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39460513
• LogD (pH = 7.4): 1.262484
• Log P: 1.6457167
• 摩尔折射率: 112.355 cm^3
• 极化性: 43.826862 Å^3
• 极化表面积: 70.47 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: 2.71
• LOG S: -4.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6