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

• ChemBase编号: 684588
• 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)NCC(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-11-9-18(10-12-25)26-15-20(23-24-26)21(27)22-13-16(2)3/h5-8,15-16,18H,4,9-14H2,1-3H3,(H,22,27)
• InChIKey: SAGDFOYIRGWQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7221575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.042391084
• LogD (pH = 7.4): 1.7293637
• Log P: 2.6751158
• 摩尔折射率: 121.9412 cm^3
• 极化性: 42.18863 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.46
• LOG S: -4.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5