2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 330645
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H25N7O2/c23-14(17-9-13-18-20-21-19-13)8-12-15(24)16-6-7-22(12)10-11-4-2-1-3-5-11/h11-12H,1-10H2,(H,16,24)(H,17,23)(H,18,19,20,21)
• InChIKey: AHDSLNZIKRREGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 3.991219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5883107
• LogD (pH = 7.4): -2.4228258
• Log P: -2.5725887
• 摩尔折射率: 90.016 cm^3
• 极化性: 33.74239 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.35
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6