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

• ChemBase编号: 471815
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)c2ccc(cc2)Cl)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H26ClN5O3/c1-26(12-13-29)22(30)20-15-28(25-24-20)18-8-10-27(11-9-18)14-19-6-7-21(31-19)16-2-4-17(23)5-3-16/h2-7,15,18,29H,8-14H2,1H3
• InChIKey: MALQUMGTEKTHJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83621633
• LogD (pH = 7.4): 0.9228769
• Log P: 1.9967679
• 摩尔折射率: 130.3836 cm^3
• 极化性: 46.305058 Å^3
• 极化表面积: 87.63 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: 3.59
• LOG S: -4.53
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 7