2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 552170
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(CC(=O)N(Cc2cscc2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C21H25N3O2S/c1-23(13-15-6-9-27-14-15)20(25)12-19-21(26)22-7-8-24(19)18-10-16-4-2-3-5-17(16)11-18/h2-6,9,14,18-19H,7-8,10-13H2,1H3,(H,22,26)
• InChIKey: XMYORXPJJJJENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.201462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41449222
• LogD (pH = 7.4): 1.8931038
• Log P: 2.098428
• 摩尔折射率: 107.0333 cm^3
• 极化性: 41.160572 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5