1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 692884
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NCCCN1CCCC(C1)O
• InChI: InChI=1S/C22H29N3O3/c1-28-19-11-9-17(10-12-19)20-7-2-3-8-21(20)24-22(27)23-13-5-15-25-14-4-6-18(26)16-25/h2-3,7-12,18,26H,4-6,13-16H2,1H3,(H2,23,24,27)
• InChIKey: FQAYTAJVSHICRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea
• IUPAC传统名: 1-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methoxyphenyl)phenyl]urea
• 别名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-N'-(4'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• Acid pKa: 12.940447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5965774
• LogD (pH = 7.4): 1.1018068
• Log P: 2.4447076
• 摩尔折射率: 112.4818 cm^3
• 极化性: 44.1233 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7