4-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 385326
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: n1n(cc(n1)CCCO)C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)13-3-5-14(6-4-13)22-17(28)25-9-7-16(8-10-25)26-12-15(23-24-26)2-1-11-27/h3-6,12,16,27H,1-2,7-11H2,(H,22,28)
• InChIKey: GFWJUQIVVOPVKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8992695
• LogD (pH = 7.4): 1.8992735
• Log P: 1.899274
• 摩尔折射率: 109.8943 cm^3
• 极化性: 35.78363 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6