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

• ChemBase编号: 336654
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O2/c19-18(20,21)14-4-1-3-13(9-14)10-26-12-16(23-24-26)17(28)22-6-8-25-7-2-5-15(27)11-25/h1,3-4,9,12,15,27H,2,5-8,10-11H2,(H,22,28)
• InChIKey: KWPYJKZEQDOGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17441122
• LogD (pH = 7.4): 1.4868459
• Log P: 1.8768253
• 摩尔折射率: 109.0304 cm^3
• 极化性: 35.958755 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.23
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6