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

• ChemBase编号: 482791
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OCC)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O2/c1-2-27-19-6-4-3-5-15(19)13-24-11-9-17(10-12-24)25-14-18(22-23-25)20(26)21-16-7-8-16/h3-6,14,16-17H,2,7-13H2,1H3,(H,21,26)
• InChIKey: NPJZXBFKBNACSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6466438
• LogD (pH = 7.4): 1.1243424
• Log P: 1.8963772
• 摩尔折射率: 115.4082 cm^3
• 极化性: 39.62521 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5