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

• ChemBase编号: 711833
• 分子式: C19H28FN5
• 平均质量: 345.4575232
• 单一同位素质量: 345.23287414
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(F)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)F)CN(C)C
• InChI: InChI=1S/C19H28FN5/c1-4-25-18(14-23(2)3)21-22-19(25)16-9-11-24(12-10-16)13-15-5-7-17(20)8-6-15/h5-8,16H,4,9-14H2,1-3H3
• InChIKey: IHMJGKQANVDKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-ethyl-5-[1-(4-fluorobenzyl)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): -1.6678094
• LogD (pH = 7.4): 1.1235348
• Log P: 1.966237
• 摩尔折射率: 101.74 cm^3
• 极化性: 37.924973 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: 2.24
• LOG S: -2.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6