N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 726357
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: n1c([nH]nc1CNC(=O)C1CCN(CC1)C(C)C)N
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H22N6O/c1-8(2)18-5-3-9(4-6-18)11(19)14-7-10-15-12(13)17-16-10/h8-9H,3-7H2,1-2H3,(H,14,19)(H3,13,15,16,17)
• InChIKey: SQGGVZOGUWXLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Log P: -1.0235051
• 摩尔折射率: 75.4148 cm^3
• 极化性: 27.838144 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.334659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2676227
• LogD (pH = 7.4): -1.8554364

Provided by Chembridge

• Log P: -0.65
• LOG S: -1.9
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3