N-(2,3-dihydro-1H-inden-4-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 793376
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H21N5O/c23-17(20-15-8-2-5-12-4-1-7-14(12)15)22-9-3-6-13(10-22)16-18-11-19-21-16/h2,5,8,11,13H,1,3-4,6-7,9-10H2,(H,20,23)(H,18,19,21)
• InChIKey: IYBFXNVXILHSEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8019707
• LogD (pH = 7.4): 1.8008517
• Log P: 1.802201
• 摩尔折射率: 91.5262 cm^3
• 极化性: 33.157776 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2