[(4-ethyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 651026
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2C)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)c(cc1C)C)CN(C)C
• InChI: InChI=1S/C22H35N5/c1-7-27-21(15-25(5)6)23-24-22(27)19-8-10-26(11-9-19)14-20-13-17(3)16(2)12-18(20)4/h12-13,19H,7-11,14-15H2,1-6H3
• InChIKey: PSNYAUURAJYUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-ethyl-5-[1-(2,4,5-trimethylbenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96076936
• LogD (pH = 7.4): 1.6013576
• Log P: 3.363799
• 摩尔折射率: 116.6472 cm^3
• 极化性: 43.586693 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6