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

• ChemBase编号: 349336
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(c(ncn1CCc1n(cnn1)C(C)C)c1ccccc1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)CCc1nncn1C(C)C
• InChI: InChI=1S/C23H32N6/c1-4-27-13-8-11-20(15-27)23-22(19-9-6-5-7-10-19)24-16-28(23)14-12-21-26-25-17-29(21)18(2)3/h5-7,9-10,16-18,20H,4,8,11-15H2,1-3H3
• InChIKey: QYYZMXNVSMXVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-phenyl-1-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-imidazol-5-yl)piperidine
• IUPAC传统名: 1-ethyl-3-{3-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-phenylimidazol-4-yl}piperidine
• 别名: 1-ethyl-3-{1-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8547374
• LogD (pH = 7.4): 0.8780942
• Log P: 2.7928421
• 摩尔折射率: 119.8678 cm^3
• 极化性: 46.2279 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.94
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7