3-(3-chloro-2-fluorophenyl)-1-(1-cyclopropanecarbonylpiperidin-3-yl)urea

• ChemBase编号: 461649
• 分子式: C16H19ClFN3O2
• 平均质量: 339.7923632
• 单一同位素质量: 339.11498276
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)Nc2c(c(Cl)ccc2)F)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1F)Cl)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C16H19ClFN3O2/c17-12-4-1-5-13(14(12)18)20-16(23)19-11-3-2-8-21(9-11)15(22)10-6-7-10/h1,4-5,10-11H,2-3,6-9H2,(H2,19,20,23)
• InChIKey: FMGQBNWTOPZREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-fluorophenyl)-1-(1-cyclopropanecarbonylpiperidin-3-yl)urea
• IUPAC传统名: 3-(3-chloro-2-fluorophenyl)-1-(1-cyclopropanecarbonylpiperidin-3-yl)urea
• 别名: N-(3-chloro-2-fluorophenyl)-N'-[1-(cyclopropylcarbonyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.392184
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3387322
• LogD (pH = 7.4): 2.338691
• Log P: 2.338733
• 摩尔折射率: 86.4163 cm^3
• 极化性: 32.499844 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: 2.66
• LOG S: -3.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3