3-(4-chloro-2-fluorophenyl)-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

• ChemBase编号: 688672
• 分子式: C14H19ClFN3O2
• 平均质量: 315.7709632
• 单一同位素质量: 315.11498276
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)F)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C14H19ClFN3O2/c15-10-1-2-13(12(16)9-10)18-14(21)17-5-8-19-6-3-11(20)4-7-19/h1-2,9,11,20H,3-8H2,(H2,17,18,21)
• InChIKey: KZWMGIHGMHEKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-fluorophenyl)-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(4-chloro-2-fluorophenyl)-1-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
• 别名: N-(4-chloro-2-fluorophenyl)-N'-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.49

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.520535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0646126
• LogD (pH = 7.4): 0.6593406
• Log P: 1.1845374
• 摩尔折射率: 81.259 cm^3
• 极化性: 30.437975 Å^3
• 极化表面积: 64.6 Å^2