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

• ChemBase编号: 468277
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O2/c1-4-25(5-2)21(27)19-16-26(23-22-19)18-11-9-13-24(15-18)14-17-10-7-8-12-20(17)28-6-3/h7-8,10,12,16,18H,4-6,9,11,13-15H2,1-3H3
• InChIKey: KADHQBFSMASLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.542974
• LogD (pH = 7.4): 2.2750647
• Log P: 2.8255076
• 摩尔折射率: 122.3701 cm^3
• 极化性: 42.1887 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4