3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 436475
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1nc(cn1CC1CN(C(=O)NC(C)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: CC(NC(=O)N1CCCC(C1)Cn1nnc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H24FN5O/c1-13(2)20-18(25)23-9-3-4-14(10-23)11-24-12-17(21-22-24)15-5-7-16(19)8-6-15/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,20,25)
• InChIKey: LEBUTQZLXLIISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-N-isopropylpiperidine-1-carboxamide
• 别名: 3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N-isopropyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.190418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6153777
• LogD (pH = 7.4): 2.615379
• Log P: 2.615379
• 摩尔折射率: 105.4813 cm^3
• 极化性: 36.898296 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4