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

• ChemBase编号: 836123
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)C)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H33N5/c1-16-5-6-17(2)19(13-16)14-26-11-9-18(10-12-26)22-24-23-21(15-25(3)4)27(22)20-7-8-20/h5-6,13,18,20H,7-12,14-15H2,1-4H3
• InChIKey: ZCZHPKNHSWQVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(2,5-dimethylbenzyl)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): -1.3642879
• LogD (pH = 7.4): 1.1882737
• Log P: 2.9591343
• 摩尔折射率: 114.0686 cm^3
• 极化性: 42.93065 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: 2.55
• LOG S: -3.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6