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

• ChemBase编号: 613310
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)C)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-3-5-16(6-4-15)14-23-10-9-21-20(25)18(23)13-19(24)22(2)17-7-11-26-12-8-17/h3-6,17-18H,7-14H2,1-2H3,(H,21,25)
• InChIKey: UKPGEUUJVOQSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39386368
• LogD (pH = 7.4): 0.6240227
• Log P: 0.6798037
• 摩尔折射率: 101.0968 cm^3
• 极化性: 39.212505 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5