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

• ChemBase编号: 766184
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(CC1)CCCOC)Cn1c(ncc1)C)CC
• Canonical SMILES: COCCCN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H30N6O/c1-4-24-17(14-23-12-8-19-15(23)2)20-21-18(24)16-6-10-22(11-7-16)9-5-13-25-3/h8,12,16H,4-7,9-11,13-14H2,1-3H3
• InChIKey: ZKJYDUDSISWCRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.084994
• LogD (pH = 7.4): -1.7117853
• Log P: 0.12339328
• 摩尔折射率: 101.182 cm^3
• 极化性: 37.790874 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.39
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8