2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase编号: 702762
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)COC)CC1CCCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O3/c1-27-13-16-9-15(22-23-16)11-21-18(25)10-17-19(26)20-7-8-24(17)12-14-5-3-2-4-6-14/h9,14,17H,2-8,10-13H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: ADXBIIQXXORVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.775205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8839475
• LogD (pH = 7.4): -0.18478814
• Log P: 0.2772372
• 摩尔折射率: 103.0382 cm^3
• 极化性: 39.805775 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.18
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8