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

• ChemBase编号: 645233
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)Nc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N6O/c17-16(18,19)13-3-1-2-4-14(13)21-15(26)24-7-5-12(6-8-24)25-10-11(9-20)22-23-25/h1-4,10,12H,5-9,20H2,(H,21,26)
• InChIKey: QCFPNYJPFJNTNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2972006
• LogD (pH = 7.4): 0.3683906
• Log P: 1.2667183
• 摩尔折射率: 102.0974 cm^3
• 极化性: 33.05464 Å^3
• 极化表面积: 89.07 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: -0.52
• LOG S: -2.75
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4