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

• ChemBase编号: 630429
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)C3=CCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N6O2/c26-18(21-16-8-3-9-17(11-16)25-13-20-22-23-25)15-7-4-10-24(12-15)19(27)14-5-1-2-6-14/h3,5,8-9,11,13,15H,1-2,4,6-7,10,12H2,(H,21,26)
• InChIKey: ZRVCYPJBLAOGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1-cyclopenten-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): 1.6371276
• LogD (pH = 7.4): 1.6371292
• Log P: 1.6371294
• 摩尔折射率: 105.1765 cm^3
• 极化性: 38.47899 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: 2.67
• LOG S: -4.76
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4