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

• ChemBase编号: 764916
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1(c(nnc1C1CCN(Cc2nc(no2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1noc(n1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8O/c1-12-19-16(26-22-12)11-24-7-4-14(5-8-24)17-21-20-15(23(17)3)10-25-9-6-18-13(25)2/h6,9,14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: ODIANJMLIZUKJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4501305
• LogD (pH = 7.4): -0.3277398
• Log P: 0.007922693
• 摩尔折射率: 99.7046 cm^3
• 极化性: 36.24861 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -1.86
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5