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

• ChemBase编号: 856063
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H26N6O/c1-13-17-6-8-22(13)12-15-18-19-16(20(15)2)14-5-4-7-21(11-14)9-10-23-3/h6,8,14H,4-5,7,9-12H2,1-3H3
• InChIKey: NABSPPYAMYCHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2-methoxyethyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9383185
• LogD (pH = 7.4): -1.3923452
• Log P: -0.13746695
• 摩尔折射率: 91.414 cm^3
• 极化性: 34.114765 Å^3
• 极化表面积: 61.0 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: -0.18
• LOG S: -1.67
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6