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

• ChemBase编号: 840402
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OCC)C(=O)N(CC)CC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H31N5O2/c1-4-25(5-2)21(27)20-16-26(23-22-20)18-11-13-24(14-12-18)15-17-7-9-19(10-8-17)28-6-3/h7-10,16,18H,4-6,11-15H2,1-3H3
• InChIKey: KMUZPSQSKQNMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-ethoxybenzyl)-4-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): -0.3485339
• LogD (pH = 7.4): 1.4232901
• Log P: 2.3681047
• 摩尔折射率: 122.5909 cm^3
• 极化性: 42.188515 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: 1.73
• LOG S: -3.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4