3-(4-methoxy-3,5-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 749644
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(C)c(c(c1)C)OC)C1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O3/c1-14-12-16(13-15(2)18(14)25-5)20-19(23)22(10-11-24-4)17-6-8-21(3)9-7-17/h12-13,17H,6-11H2,1-5H3,(H,20,23)
• InChIKey: DTTYJEFPLSFVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• 别名: N'-(4-methoxy-3,5-dimethylphenyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 14.023667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64719325
• LogD (pH = 7.4): 1.11379
• Log P: 2.173765
• 摩尔折射率: 102.4313 cm^3
• 极化性: 38.614674 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6