1-(4-methylphenyl)-3-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}urea

• ChemBase编号: 563675
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(CCNC(=O)Nc2ccc(cc2)C)CCC1)C1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-4-6-18(7-5-16)22-20(24)21-11-8-17-3-2-12-23(15-17)19-9-13-25-14-10-19/h4-7,17,19H,2-3,8-15H2,1H3,(H2,21,22,24)
• InChIKey: CSDLOVCMCZAXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9658407
• LogD (pH = 7.4): -0.19725627
• Log P: 2.5076697
• 摩尔折射率: 102.8812 cm^3
• 极化性: 39.125217 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: 4.65
• LOG S: -5.69
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5