1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 520705
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-4-24-16(13-23-11-8-19-14(23)2)20-21-18(24)15-5-9-22(10-6-15)17(25)7-12-26-3/h8,11,15H,4-7,9-10,12-13H2,1-3H3
• InChIKey: MBXFUCUJOZLINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6048876
• LogD (pH = 7.4): -0.82210785
• Log P: -0.5998054
• 摩尔折射率: 100.6971 cm^3
• 极化性: 37.583546 Å^3
• 极化表面积: 78.07 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: -0.02
• LOG S: -3.12
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7