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

• ChemBase编号: 434010
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N2C(c3cnccc3)CCCC2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-2-27-24-19(23-25-27)15-7-5-9-17(13-15)22-20(28)26-12-4-3-10-18(26)16-8-6-11-21-14-16/h5-9,11,13-14,18H,2-4,10,12H2,1H3,(H,22,28)
• InChIKey: SGDPAKOFSPAQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.03628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3477907
• LogD (pH = 7.4): 3.415918
• Log P: 3.4168785
• 摩尔折射率: 130.9858 cm^3
• 极化性: 40.608032 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.4
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4