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

• ChemBase编号: 795447
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-4-26(5-2)22(29)19-16-27(24-23-19)15-18-8-7-11-25(14-18)13-17-9-10-20(28)21(12-17)30-6-3/h9-10,12,16,18,28H,4-8,11,13-15H2,1-3H3
• InChIKey: UUMVKFFOEPOAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21944967
• LogD (pH = 7.4): 1.5448155
• Log P: 2.4234383
• 摩尔折射率: 129.291 cm^3
• 极化性: 44.646976 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: 2.03
• LOG S: -3.79
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5