N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 556418
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)CC1(C)COC1
• InChI: InChI=1S/C20H29N3O3/c1-20(14-26-15-20)13-22(2)18(24)12-17-19(25)21-9-11-23(17)10-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,21,25)
• InChIKey: OPDXGMDNOQSLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(3-methyl-3-oxetanyl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.3706455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.707732
• LogD (pH = 7.4): 0.5943499
• Log P: 0.7163227
• 摩尔折射率: 100.5167 cm^3
• 极化性: 39.215546 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.28
• LOG S: -2.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7