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

• ChemBase编号: 706614
• 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)OCCCC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-4-5-12-26-18(25)23-9-6-15(7-10-23)17-21-20-16(22(17)3)13-24-11-8-19-14(24)2/h8,11,15H,4-7,9-10,12-13H2,1-3H3
• InChIKey: WYAVDYIPYWFOIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08140804
• LogD (pH = 7.4): 0.7013826
• Log P: 0.9236856
• 摩尔折射率: 100.2929 cm^3
• 极化性: 37.583733 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: 1.13
• LOG S: -2.79
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7