1-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 400762
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(nnn[nH]1)C(NC(=O)C1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H26N6O/c1-12(13-17-19-20-18-13)16-14(22)15(8-4-2-5-9-15)21-10-6-3-7-11-21/h12H,2-11H2,1H3,(H,16,22)(H,17,18,19,20)
• InChIKey: PTMGUOLUEQMDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(piperidin-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]cyclohexane-1-carboxamide
• 别名: 1-piperidin-1-yl-N-[1-(1H-tetrazol-5-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 3.8703604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43697375
• LogD (pH = 7.4): -0.40470147
• Log P: -0.42967469
• 摩尔折射率: 86.6817 cm^3
• 极化性: 32.47402 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4