1-[1-(2,2-diphenylethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 522180
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)C1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-28(16-17-31)25(32)24-19-30(27-26-24)22-12-14-29(15-13-22)18-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22-23,31H,12-18H2,1H3
• InChIKey: NMNVXTCVZAZEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-diphenylethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,2-diphenylethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,2-diphenylethyl)-4-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8518901
• LogD (pH = 7.4): 0.36757565
• Log P: 2.5526881
• 摩尔折射率: 137.4958 cm^3
• 极化性: 47.963245 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: 3.18
• LOG S: -4.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8