1-(3,4-dimethylphenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 399089
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)Nc1cc(c(cc1)C)C
• Canonical SMILES: COCCCN(C(=O)Nc1ccc(c(c1)C)C)C1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-7-17(14-16(15)2)20-19(23)22(10-5-13-24-4)18-8-11-21(3)12-9-18/h6-7,14,18H,5,8-13H2,1-4H3,(H,20,23)
• InChIKey: MIJPENWDFKANHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 1-(3,4-dimethylphenyl)-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• 别名: N'-(3,4-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

理论计算性质

JChem

• Acid pKa: 13.776778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4295631
• LogD (pH = 7.4): 1.3314201
• Log P: 2.3913958
• 摩尔折射率: 100.8335 cm^3
• 极化性: 37.934986 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.72
• LOG S: -3.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6