N,N-diethyl-1-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774131
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)OC)O)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1O)OC)CC
• InChI: InChI=1S/C20H29N5O3/c1-4-24(5-2)20(27)18-14-25(22-21-18)16-7-6-10-23(13-16)12-15-8-9-17(28-3)11-19(15)26/h8-9,11,14,16,26H,4-7,10,12-13H2,1-3H3
• InChIKey: MRNZIEOABVBZHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.07899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68224
• LogD (pH = 7.4): 1.0279006
• Log P: 1.5098931
• 摩尔折射率: 119.6024 cm^3
• 极化性: 40.97159 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.9
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4