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

• ChemBase编号: 859038
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C20H29N3O3/c1-22(14-20(15-24)8-5-9-20)18(25)12-17-19(26)21-10-11-23(17)13-16-6-3-2-4-7-16/h2-4,6-7,17,24H,5,8-15H2,1H3,(H,21,26)
• InChIKey: IDTWTNAXLNRHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.256521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6412358
• LogD (pH = 7.4): 0.4579507
• Log P: 0.52757186
• 摩尔折射率: 100.2959 cm^3
• 极化性: 39.217148 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: 2.31
• LOG S: -3.8
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7