1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 360518
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: c1(nnn(c1)C)NC(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C17H23FN6O/c1-23-12-16(21-22-23)20-17(25)19-11-15(24-9-3-2-4-10-24)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H2,19,20,25)
• InChIKey: ZMCZCHXCGFUHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.923163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4920577
• LogD (pH = 7.4): 2.1513727
• Log P: 2.5384812
• 摩尔折射率: 106.7286 cm^3
• 极化性: 35.183136 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.0
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5