3-[2-(4-methoxyphenyl)phenyl]-1-[(1-methylpiperidin-2-yl)methyl]urea

• ChemBase编号: 516736
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NCC1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NCC1CCCCN1C
• InChI: InChI=1S/C21H27N3O2/c1-24-14-6-5-7-17(24)15-22-21(25)23-20-9-4-3-8-19(20)16-10-12-18(26-2)13-11-16/h3-4,8-13,17H,5-7,14-15H2,1-2H3,(H2,22,23,25)
• InChIKey: RYWMEUXPMKOQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73230773
• LogD (pH = 7.4): 2.497865
• Log P: 3.5194185
• 摩尔折射率: 105.9251 cm^3
• 极化性: 41.68417 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.93
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5