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

• ChemBase编号: 687958
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C3Cc4c(C3)cccc4)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1Cc2c(C1)cccc2)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C22H24N6O/c29-22(24-19-8-3-9-20(13-19)28-15-23-25-26-28)18-7-4-10-27(14-18)21-11-16-5-1-2-6-17(16)12-21/h1-3,5-6,8-9,13,15,18,21H,4,7,10-12,14H2,(H,24,29)
• InChIKey: YJDVOWVBEXMXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41400757
• LogD (pH = 7.4): 0.7525182
• Log P: 3.0037036
• 摩尔折射率: 115.7756 cm^3
• 极化性: 42.936104 Å^3
• 极化表面积: 75.94 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: 2.26
• LOG S: -3.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4