3-(2-fluoro-4-methoxyphenyl)-1-[2-phenyl-2-(piperidin-1-yl)ethyl]urea

• ChemBase编号: 335376
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H26FN3O2/c1-27-17-10-11-19(18(22)14-17)24-21(26)23-15-20(16-8-4-2-5-9-16)25-12-6-3-7-13-25/h2,4-5,8-11,14,20H,3,6-7,12-13,15H2,1H3,(H2,23,24,26)
• InChIKey: XVOKQGIKNPDFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-1-[2-phenyl-2-(piperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-1-[2-phenyl-2-(piperidin-1-yl)ethyl]urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-(2-phenyl-2-piperidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.744633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93594015
• LogD (pH = 7.4): 2.6994083
• Log P: 3.7393682
• 摩尔折射率: 105.6179 cm^3
• 极化性: 39.9532 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.07
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6