N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide

• ChemBase编号: 383504
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)CC
• InChI: InChI=1S/C18H24N6O2/c1-3-23(4-2)17(25)13-8-7-11-24(12-13)18(26)15-10-6-5-9-14(15)16-19-21-22-20-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,19,20,21,22)
• InChIKey: VUSFPAXQKLDNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1332855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.054579172
• LogD (pH = 7.4): -0.46762964
• Log P: 1.1348418
• 摩尔折射率: 111.6327 cm^3
• 极化性: 37.417465 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.51
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3