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

• ChemBase编号: 376804
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)21-19(27)17-12-25(23-22-17)16-6-8-24(9-7-16)18(26)11-14-4-3-5-15(20)10-14/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H,21,27)
• InChIKey: MMGWPWQOEMLYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4845216
• LogD (pH = 7.4): 1.484508
• Log P: 1.4845219
• 摩尔折射率: 110.7495 cm^3
• 极化性: 37.320942 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.71
• LOG S: -4.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4