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

• ChemBase编号: 320538
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c22-18-7-1-5-16(13-18)17-6-2-8-19(14-17)24-21(27)23-10-4-12-25-11-3-9-20(26)15-25/h1-2,5-8,13-14,20,26H,3-4,9-12,15H2,(H2,23,24,27)
• InChIKey: DRISTBKNXPHJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424447
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.16513833
• LogD (pH = 7.4): 1.8635231
• Log P: 3.2064235
• 摩尔折射率: 110.8234 cm^3
• 极化性: 43.458847 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.62
• LOG S: -5.12
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6