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

• ChemBase编号: 533326
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2nc(oc2)C(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1coc(n1)C(C)C)Cn1ccnc1C
• InChI: InChI=1S/C20H29N7O/c1-14(2)20-22-17(13-28-20)11-26-8-5-16(6-9-26)19-24-23-18(25(19)4)12-27-10-7-21-15(27)3/h7,10,13-14,16H,5-6,8-9,11-12H2,1-4H3
• InChIKey: ZULXSYJQGDLLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{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): -1.678596
• LogD (pH = 7.4): 0.49048504
• Log P: 0.86802435
• 摩尔折射率: 108.9664 cm^3
• 极化性: 40.76196 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.55
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6