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

• ChemBase编号: 775035
• 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(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-16-5-3-4-6-18(16)15-24-10-9-22-21(26)19(24)13-20(25)23(2)14-17-7-11-27-12-8-17/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)
• InChIKey: HKDCIZIPUQLJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.383966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24842677
• LogD (pH = 7.4): 1.0271914
• Log P: 1.1404045
• 摩尔折射率: 105.9148 cm^3
• 极化性: 41.05246 Å^3
• 极化表面积: 61.88 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: 1.99
• LOG S: -1.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6