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

• ChemBase编号: 783842
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCCOC)CCC1)C
• Canonical SMILES: COCCCN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H28N6O/c1-14-18-7-10-23(14)13-16-19-20-17(21(16)2)15-6-4-8-22(12-15)9-5-11-24-3/h7,10,15H,4-6,8-9,11-13H2,1-3H3
• InChIKey: KAFZCBDXSSHCDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(3-methoxypropyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-methoxypropyl)-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): -4.259035
• LogD (pH = 7.4): -1.8629037
• Log P: -0.07750721
• 摩尔折射率: 96.2794 cm^3
• 极化性: 35.952366 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.19
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7