N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 519839
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-3-4-7-17(16)13-24-11-10-22-20(27)18(24)12-19(26)23(2)14-21(15-25)8-5-9-21/h3-4,6-7,18,25H,5,8-15H2,1-2H3,(H,22,27)
• InChIKey: KENHQACVRBCXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34783798
• LogD (pH = 7.4): 0.92778015
• Log P: 1.0409932
• 摩尔折射率: 105.3371 cm^3
• 极化性: 40.980362 Å^3
• 极化表面积: 72.88 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: 0.0
• LOG S: -3.23
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7