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

• ChemBase编号: 551862
• 分子式: C21H28F3N5O2
• 平均质量: 439.4745296
• 单一同位素质量: 439.21950982
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C21H28F3N5O2/c1-15(12-16-4-3-5-17(13-16)21(22,23)24)28-8-6-18(7-9-28)29-14-19(25-26-29)20(31)27(2)10-11-30/h3-5,13-15,18,30H,6-12H2,1-2H3
• InChIKey: IILHUBFUUWCGPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8230839
• LogD (pH = 7.4): 0.79588217
• Log P: 2.3483348
• 摩尔折射率: 123.3217 cm^3
• 极化性: 41.339527 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.83
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7