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

• ChemBase编号: 549023
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C
• InChI: InChI=1S/C17H25N3O3S/c1-19(11-17(12-21)4-5-17)15(22)9-14-16(23)18-6-7-20(14)10-13-3-2-8-24-13/h2-3,8,14,21H,4-7,9-12H2,1H3,(H,18,23)
• InChIKey: KJGAGHNGHJPCBE-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-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.048332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.069515
• LogD (pH = 7.4): -0.058818884
• Log P: -0.00411541
• 摩尔折射率: 92.5848 cm^3
• 极化性: 36.073322 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: -1.35
• LOG S: -1.92
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7