1-{1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680801
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: C1(C(=O)N2CCC(n3nnc(c3)C(=O)NCCOC)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN5O3/c1-30-13-10-23-19(28)18-14-27(25-24-18)17-6-11-26(12-7-17)20(29)21(8-9-21)15-2-4-16(22)5-3-15/h2-5,14,17H,6-13H2,1H3,(H,23,28)
• InChIKey: SOEWWUZHDDPJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7607805
• LogD (pH = 7.4): 1.7607614
• Log P: 1.7607808
• 摩尔折射率: 124.4873 cm^3
• 极化性: 43.18172 Å^3
• 极化表面积: 89.35 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: 1.85
• LOG S: -5.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6