2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase编号: 767869
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C16H22N8O2/c25-15(18-6-2-4-14-20-22-23-21-14)9-13-16(26)19-7-8-24(13)11-12-3-1-5-17-10-12/h1,3,5,10,13H,2,4,6-9,11H2,(H,18,25)(H,19,26)(H,20,21,22,23)
• InChIKey: QNHMRXDFWGHVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.127511
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8549964
• LogD (pH = 7.4): -3.2517848
• Log P: -2.888029
• 摩尔折射率: 96.1811 cm^3
• 极化性: 35.79438 Å^3
• 极化表面积: 128.79 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: 7
• 质子供体: 3
• Log P: -2.78
• LOG S: 0.45
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8