1-[4-(4-fluorophenoxy)phenyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea

• ChemBase编号: 841087
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(Nc1ccc(Oc2ccc(F)cc2)cc1)NCCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c22-16-2-6-19(7-3-16)28-20-8-4-17(5-9-20)24-21(27)23-12-1-13-25-14-10-18(26)11-15-25/h2-9,18,26H,1,10-15H2,(H2,23,24,27)
• InChIKey: LRZBCKKMEGWDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)phenyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
• IUPAC传统名: 1-[4-(4-fluorophenoxy)phenyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
• 别名: N-[4-(4-fluorophenoxy)phenyl]-N'-[3-(4-hydroxypiperidin-1-yl)propyl]urea

理论计算性质

JChem

• LogD (pH = 5.5): -0.82924163
• LogD (pH = 7.4): 0.8968339
• Log P: 2.1407397
• 摩尔折射率: 107.5604 cm^3
• 极化性: 40.647808 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.037856
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: 3.21
• LOG S: -4.77
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3