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

• ChemBase编号: 755905
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C22H33N5/c1-4-17-5-7-18(8-6-17)15-26-13-11-19(12-14-26)22-24-23-21(16-25(2)3)27(22)20-9-10-20/h5-8,19-20H,4,9-16H2,1-3H3
• InChIKey: YIPFRHHDQRUBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(4-ethylbenzyl)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): -1.2414821
• LogD (pH = 7.4): 1.4615778
• Log P: 2.8902817
• 摩尔折射率: 113.6284 cm^3
• 极化性: 43.00879 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.11
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7