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

• ChemBase编号: 487128
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O3/c1-4-25(5-2)21(28)18-15-26(23-22-18)17-8-7-11-24(14-17)13-16-9-10-19(27)20(12-16)29-6-3/h9-10,12,15,17,27H,4-8,11,13-14H2,1-3H3
• InChIKey: GYLBTDIYBHKEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.918818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34307432
• LogD (pH = 7.4): 2.0462863
• Log P: 2.5219421
• 摩尔折射率: 124.351 cm^3
• 极化性: 42.809364 Å^3
• 极化表面积: 83.72 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: 1
• Log P: 1.61
• LOG S: -3.78
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4