1-(1-cyclopropanecarbonylpiperidin-3-yl)-3-(3-fluoro-4-methylphenyl)urea

• ChemBase编号: 634189
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)Nc2cc(c(cc2)C)F)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H22FN3O2/c1-11-4-7-13(9-15(11)18)19-17(23)20-14-3-2-8-21(10-14)16(22)12-5-6-12/h4,7,9,12,14H,2-3,5-6,8,10H2,1H3,(H2,19,20,23)
• InChIKey: ASYVJXJVPWPWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2481093
• LogD (pH = 7.4): 2.2481093
• Log P: 2.2481096
• 摩尔折射率: 86.6527 cm^3
• 极化性: 32.299767 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: 2.47
• LOG S: -3.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3