N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 713384
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N[C@@H]1CNCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)13-6-2-1-4-11(13)9-24-10-14(22-23-24)15(25)21-12-5-3-7-20-8-12/h1-2,4,6,10,12,20H,3,5,7-9H2,(H,21,25)/t12-/m0/s1
• InChIKey: TTYSSOUOTCHPJM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3S)-piperidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[(3S)-3-piperidinyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99176794
• LogD (pH = 7.4): 0.088593796
• Log P: 2.1838794
• 摩尔折射率: 97.4434 cm^3
• 极化性: 31.636776 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5