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

• ChemBase编号: 852225
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OCC=C)cccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccc1OCC=C)C
• InChI: InChI=1S/C21H29N5O3/c1-3-14-29-20-7-5-4-6-17(20)15-25-10-8-18(9-11-25)26-16-19(22-23-26)21(28)24(2)12-13-27/h3-7,16,18,27H,1,8-15H2,2H3
• InChIKey: XDRUIJMEYXAZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2251132
• LogD (pH = 7.4): 0.5471071
• Log P: 1.3388286
• 摩尔折射率: 123.8001 cm^3
• 极化性: 42.578835 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.54
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9