N-(2-methoxyethyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 786461
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N5O3/c1-13-3-4-15(25-13)11-21-8-5-14(6-9-21)22-12-16(19-20-22)17(23)18-7-10-24-2/h3-4,12,14H,5-11H2,1-2H3,(H,18,23)
• InChIKey: KTDWNALGHQPNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1867006
• LogD (pH = 7.4): -0.41259927
• Log P: 0.44450843
• 摩尔折射率: 105.5693 cm^3
• 极化性: 35.370094 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6