1-(cyclohex-1-ene-1-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 839324
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)C3=CCCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H24N6O2/c27-19(22-17-9-4-10-18(12-17)26-14-21-23-24-26)16-8-5-11-25(13-16)20(28)15-6-2-1-3-7-15/h4,6,9-10,12,14,16H,1-3,5,7-8,11,13H2,(H,22,27)
• InChIKey: QBODKHSSRGHFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0816958
• LogD (pH = 7.4): 2.081698
• Log P: 2.0816982
• 摩尔折射率: 109.7775 cm^3
• 极化性: 40.316544 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.0
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4