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

• ChemBase编号: 544122
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(nnn(c1)C1CCN(C(Cc2ccc(F)cc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC(N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H26FN5O/c1-14(12-15-2-4-16(21)5-3-15)25-10-8-18(9-11-25)26-13-19(23-24-26)20(27)22-17-6-7-17/h2-5,13-14,17-18H,6-12H2,1H3,(H,22,27)
• InChIKey: YBLODXZKNXDJLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6199163
• LogD (pH = 7.4): 1.0040642
• Log P: 2.5451787
• 摩尔折射率: 113.5866 cm^3
• 极化性: 38.54909 Å^3
• 极化表面积: 63.05 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: 1.69
• LOG S: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6