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

• ChemBase编号: 519723
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C22H35N5/c1-22(2,3)19-9-7-17(8-10-19)15-27-13-11-18(12-14-27)21-24-23-20(26(21)6)16-25(4)5/h7-10,18H,11-16H2,1-6H3
• InChIKey: VMTZNCTWAXLYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(4-tert-butylphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(4-tert-butylphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(4-tert-butylbenzyl)piperidin-4-yl]-4-methyl-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): -1.1167868
• LogD (pH = 7.4): 1.6001313
• Log P: 3.0117834
• 摩尔折射率: 115.4409 cm^3
• 极化性: 43.742844 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: 3.34
• LOG S: -3.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6