3-(4-chloronaphthalen-1-yl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 666871
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C(=O)(Nc1c2c(c(cc1)Cl)cccc2)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)Nc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-26-12-11-24-10-4-5-15(14-24)13-22-20(25)23-19-9-8-18(21)16-6-2-3-7-17(16)19/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,22,23,25)
• InChIKey: RDEMHKQBXPKNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloronaphthalen-1-yl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(4-chloronaphthalen-1-yl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea
• 别名: N-(4-chloro-1-naphthyl)-N'-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.862062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.088589996
• LogD (pH = 7.4): 1.7635434
• Log P: 3.1765962
• 摩尔折射率: 106.9632 cm^3
• 极化性: 41.939354 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.87
• LOG S: -5.25
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6