3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea

• ChemBase编号: 452079
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCN1CCCC(C1)O)C(C)(C)C
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)15-8-9-18(26-4)17(13-15)22-19(25)21-10-6-12-23-11-5-7-16(24)14-23/h8-9,13,16,24H,5-7,10-12,14H2,1-4H3,(H2,21,22,25)
• InChIKey: HCYQAYYBGSHQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(3-hydroxypiperidin-1-yl)propyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[3-(3-hydroxypiperidin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.98548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6987438
• LogD (pH = 7.4): 0.9996323
• Log P: 2.3425386
• 摩尔折射率: 106.0115 cm^3
• 极化性: 40.45671 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: 2.88
• LOG S: -4.31
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7