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

• ChemBase编号: 464468
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN5O2/c1-14(2)12-22-20(28)18-13-26(24-23-18)17-6-8-25(9-7-17)19(27)11-15-4-3-5-16(21)10-15/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3,(H,22,28)
• InChIKey: IODJBQAZRASGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9554417
• LogD (pH = 7.4): 1.9554238
• Log P: 1.9554421
• 摩尔折射率: 115.3263 cm^3
• 极化性: 39.15148 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5