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

• ChemBase编号: 332025
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C14H22N6/c1-11-15-6-8-20(11)10-13-16-17-14(19(13)3)12-5-4-7-18(2)9-12/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: DSPSCFCIFNFKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.946242
• LogD (pH = 7.4): -1.408789
• Log P: -0.090491444
• 摩尔折射率: 80.3705 cm^3
• 极化性: 29.730337 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.57
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3