N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 342563
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)N[C@@H](c2ccc(cc2)F)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)N[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN5O2/c1-12(13-2-4-14(18)5-3-13)19-17(25)22-8-6-16(7-9-22)23-10-15(11-24)20-21-23/h2-5,10,12,16,24H,6-9,11H2,1H3,(H,19,25)/t12-/m1/s1
• InChIKey: METMQJYZKNPPOI-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76193213
• LogD (pH = 7.4): 0.76193297
• Log P: 0.7619332
• 摩尔折射率: 102.1556 cm^3
• 极化性: 34.39389 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.0
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4