1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 789942
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: c1(nnn(c1)C1CCN(C(Cc2c(F)cccc2)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H30FN5O/c1-15(2)13-23-21(28)20-14-27(25-24-20)18-8-10-26(11-9-18)16(3)12-17-6-4-5-7-19(17)22/h4-7,14-16,18H,8-13H2,1-3H3,(H,23,28)
• InChIKey: LVOFVFAGDXTAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.722293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40011695
• LogD (pH = 7.4): 2.1398997
• Log P: 3.3239174
• 摩尔折射率: 120.1196 cm^3
• 极化性: 41.106815 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.87
• 极化表面积: 63.05 Å^2