3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 592264
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(CNC(=O)Nc2c(cccc2C)C)CCC1)C1CCOCC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-15-5-3-6-16(2)19(15)22-20(24)21-13-17-7-4-10-23(14-17)18-8-11-25-12-9-18/h3,5-6,17-18H,4,7-14H2,1-2H3,(H2,21,22,24)
• InChIKey: REDLFJCSHKJITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(2,6-dimethylphenyl)-1-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• 别名: N-(2,6-dimethylphenyl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.980161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.805199
• LogD (pH = 7.4): 0.3361904
• Log P: 2.6180792
• 摩尔折射率: 103.2226 cm^3
• 极化性: 39.04921 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.71
• LOG S: -5.74
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4