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

• ChemBase编号: 451296
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)C)CC1(C)COC1
• InChI: InChI=1S/C20H29N3O3/c1-15-4-6-16(7-5-15)11-23-9-8-21-19(25)17(23)10-18(24)22(3)12-20(2)13-26-14-20/h4-7,17H,8-14H2,1-3H3,(H,21,25)
• InChIKey: FSAFQONTEBBHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1996802
• LogD (pH = 7.4): 0.87581635
• Log P: 0.9410829
• 摩尔折射率: 100.8029 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6