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

• ChemBase编号: 529504
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2c(F)cccc2)CCC1)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C1CC1)Nc1ccccc1F
• InChI: InChI=1S/C18H22FN5O/c19-15-5-1-2-6-16(15)20-18(25)23-9-3-4-13(10-23)11-24-12-17(21-22-24)14-7-8-14/h1-2,5-6,12-14H,3-4,7-11H2,(H,20,25)
• InChIKey: NTQCGCVJMMXXHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.427521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7376509
• LogD (pH = 7.4): 2.7376165
• Log P: 2.7376552
• 摩尔折射率: 105.0988 cm^3
• 极化性: 34.770763 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: 1.81
• LOG S: -3.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4