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

• ChemBase编号: 557381
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)OCC)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H27N5O3/c1-2-27-17-7-5-15(6-8-17)12-23-10-3-4-16(13-23)24-14-18(21-22-24)19(26)20-9-11-25/h5-8,14,16,25H,2-4,9-13H2,1H3,(H,20,26)
• InChIKey: RFUWODRROXUWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2785702
• LogD (pH = 7.4): 0.4866292
• Log P: 1.1981136
• 摩尔折射率: 114.2685 cm^3
• 极化性: 39.15077 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.37
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6