{1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 455302
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20FN5O/c1-11-2-3-12(8-15(11)17)16(23)21-6-4-14(5-7-21)22-10-13(9-18)19-20-22/h2-3,8,10,14H,4-7,9,18H2,1H3
• InChIKey: MDSKUMTYUOLYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5724523
• LogD (pH = 7.4): 0.093145095
• Log P: 0.9914686
• 摩尔折射率: 96.92 cm^3
• 极化性: 31.998322 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.5
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3