N,N-dimethyl-4-[1-(2-phenylethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 380900
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(n(nc1C(C)C)CCc1ccccc1)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CC(c1nc(n(n1)CCc1ccccc1)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)19-22-20(18-11-13-25(14-12-18)21(27)24(3)4)26(23-19)15-10-17-8-6-5-7-9-17/h5-9,16,18H,10-15H2,1-4H3
• InChIKey: FXTUUZWIBGLYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-(2-phenylethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-[5-isopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[3-isopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.516824
• LogD (pH = 7.4): 3.5168748
• Log P: 3.5168755
• 摩尔折射率: 120.2372 cm^3
• 极化性: 41.164368 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5