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

• ChemBase编号: 655066
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ccc(cc2)F)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H24FN5O2/c21-15-6-4-14(5-7-15)20(28)26-11-2-1-3-17(26)10-12-25-13-18(23-24-25)19(27)22-16-8-9-16/h4-7,13,16-17H,1-3,8-12H2,(H,22,27)
• InChIKey: KHCRXGGLGDBLHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.158469
• LogD (pH = 7.4): 2.1584556
• Log P: 2.1584694
• 摩尔折射率: 113.9875 cm^3
• 极化性: 38.230293 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.49
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6