N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 482807
• 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(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1N(CCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-22(14-20(15-24)8-9-20)18(25)13-17-19(26)21-10-12-23(17)11-7-16-5-3-2-4-6-16/h2-6,17,24H,7-15H2,1H3,(H,21,26)
• InChIKey: XWPYHTGSJKUZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0523903
• LogD (pH = 7.4): 0.24969162
• Log P: 0.37166443
• 摩尔折射率: 100.4499 cm^3
• 极化性: 39.143642 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8