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

• ChemBase编号: 359018
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnc1C1CCN(Cc2nnc(o2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nnc(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N8O/c1-4-26-16(11-25-10-7-19-13(25)2)21-23-18(26)15-5-8-24(9-6-15)12-17-22-20-14(3)27-17/h7,10,15H,4-6,8-9,11-12H2,1-3H3
• InChIKey: PEQRXOQYGXTVLN-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.401374
• LogD (pH = 7.4): -1.3277922
• Log P: -0.9874469
• 摩尔折射率: 104.579 cm^3
• 极化性: 38.0812 Å^3
• 极化表面积: 90.69 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: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.42
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6