1-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-fluoro-4-methylphenyl)urea

• ChemBase编号: 556335
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)C2CCCC2)CCC(NC(=O)Nc2c(cc(cc2)C)F)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)NC1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c1-13-6-7-17(16(20)12-13)22-19(25)21-15-8-10-23(11-9-15)18(24)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H2,21,22,25)
• InChIKey: ZVNSOXCZUWKOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-fluoro-4-methylphenyl)urea
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-fluoro-4-methylphenyl)urea
• 别名: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-N'-(2-fluoro-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.655675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.679843
• LogD (pH = 7.4): 2.6798213
• Log P: 2.6798441
• 摩尔折射率: 96.0755 cm^3
• 极化性: 35.964115 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3