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

• ChemBase编号: 324381
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C(C)C)CCn1c(ncc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCn1ccnc1C)C(C)C
• InChI: InChI=1S/C18H30N6/c1-14(2)24-18(7-11-23-12-8-19-15(23)3)20-17(21-24)13-16-5-9-22(4)10-6-16/h8,12,14,16H,5-7,9-11,13H2,1-4H3
• InChIKey: DIFMGSQNCFVIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3894846
• LogD (pH = 7.4): 0.14607744
• Log P: 1.9317994
• 摩尔折射率: 109.1599 cm^3
• 极化性: 37.001793 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6