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

• ChemBase编号: 564293
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C20H27N5O3/c1-2-12-28-19-8-4-3-6-16(19)13-24-10-5-7-17(14-24)25-15-18(22-23-25)20(27)21-9-11-26/h2-4,6,8,15,17,26H,1,5,7,9-14H2,(H,21,27)
• InChIKey: ZRCPQFDMTCTRIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7342576
• LogD (pH = 7.4): 1.0032649
• Log P: 1.5725554
• 摩尔折射率: 118.6826 cm^3
• 极化性: 40.7417 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 2.43
• LOG S: -3.28
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9