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

• ChemBase编号: 400713
• 分子式: C21H31FN6
• 平均质量: 386.5094432
• 单一同位素质量: 386.25942324
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN6/c1-25-11-13-28(14-12-25)16-20-23-24-21(26(20)2)17-7-9-27(10-8-17)15-18-5-3-4-6-19(18)22/h3-6,17H,7-16H2,1-2H3
• InChIKey: PCBDPZWXZYVOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperazine
• 别名: 1-({5-[1-(2-fluorobenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.255899
• LogD (pH = 7.4): 0.23791608
• Log P: 1.4565486
• 摩尔折射率: 113.0415 cm^3
• 极化性: 42.407055 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.18
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5