N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 585889
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H21N7O/c1-14-22-23-24-26(14)18-4-2-17(3-5-18)21-19(27)25-12-8-16(9-13-25)15-6-10-20-11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,21,27)
• InChIKey: FCRQLWKBSZZFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4236269
• LogD (pH = 7.4): 1.5370526
• Log P: 1.5387686
• 摩尔折射率: 105.3954 cm^3
• 极化性: 38.76859 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.52
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3