N-[1-(4-fluorophenyl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 418499
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C19H26FN5O/c1-2-17(15-6-8-16(20)9-7-15)21-19(26)18-14-25(23-22-18)13-12-24-10-4-3-5-11-24/h6-9,14,17H,2-5,10-13H2,1H3,(H,21,26)
• InChIKey: BLTHNQJQFZPNBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.822078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21201491
• LogD (pH = 7.4): 1.9462582
• Log P: 3.15568
• 摩尔折射率: 110.8544 cm^3
• 极化性: 37.505478 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6