2,2-dimethylpropyl 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 497068
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)OCC(C)(C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)OCC(C)(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-17(2,3)12-24-16(23)22-9-7-8-13(10-22)15-19-18-14(21(15)6)11-20(4)5/h13H,7-12H2,1-6H3
• InChIKey: ITJQGPSTILTOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32899886
• LogD (pH = 7.4): 1.3154641
• Log P: 1.3666509
• 摩尔折射率: 96.0455 cm^3
• 极化性: 36.51545 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.97
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6