3-(2-chloro-6-methylphenyl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 326102
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)Nc1c(C)cccc1Cl)C1CCN(CC1)C
• InChI: InChI=1S/C18H28ClN3O2/c1-14-6-4-7-16(19)17(14)20-18(23)22(10-5-13-24-3)15-8-11-21(2)12-9-15/h4,6-7,15H,5,8-13H2,1-3H3,(H,20,23)
• InChIKey: FHQSJLNENOWUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-6-methylphenyl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 3-(2-chloro-6-methylphenyl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea
• 别名: N'-(2-chloro-6-methylphenyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

理论计算性质

JChem

• Acid pKa: 12.138163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33893862
• LogD (pH = 7.4): 1.4220376
• Log P: 2.4820192
• 摩尔折射率: 100.5971 cm^3
• 极化性: 38.056713 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6