1-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase编号: 486280
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCN(CC1)C)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(nn1C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N5/c1-25-15-12-20(13-16-25)27-22(19-9-6-14-26(2)17-19)23-21(24-27)11-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3
• InChIKey: CIUCKPZKNPCWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC传统名: 1-methyl-3-[2-(1-methylpiperidin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-methyl-3-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.449356
• LogD (pH = 7.4): 1.1013188
• Log P: 3.223804
• 摩尔折射率: 123.5469 cm^3
• 极化性: 42.923096 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.49
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5