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

• ChemBase编号: 856180
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(nnn(c1)C1CCN(Cc2c(F)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1F)NC1CC1
• InChI: InChI=1S/C18H22FN5O/c19-16-4-2-1-3-13(16)11-23-9-7-15(8-10-23)24-12-17(21-22-24)18(25)20-14-5-6-14/h1-4,12,14-15H,5-11H2,(H,20,25)
• InChIKey: LPOYUZCRBPJDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4316556
• LogD (pH = 7.4): 1.2978444
• Log P: 1.8399425
• 摩尔折射率: 104.4128 cm^3
• 极化性: 34.95357 Å^3
• 极化表面积: 63.05 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: 1.05
• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5