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

• ChemBase编号: 346549
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)c3cscc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cscc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H18N6O2S/c25-17(20-15-4-1-5-16(9-15)24-12-19-21-22-24)13-3-2-7-23(10-13)18(26)14-6-8-27-11-14/h1,4-6,8-9,11-13H,2-3,7,10H2,(H,20,25)
• InChIKey: IEJGNRZGIWPDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7524244
• LogD (pH = 7.4): 1.7524244
• Log P: 1.7524245
• 摩尔折射率: 105.4757 cm^3
• 极化性: 38.31965 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: 2.1
• LOG S: -4.86
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4