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

• ChemBase编号: 544329
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)NCc1ccc(cc1)OC
• Canonical SMILES: COCCCN(C(=O)NCc1ccc(cc1)OC)C1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O3/c1-21-12-9-17(10-13-21)22(11-4-14-24-2)19(23)20-15-16-5-7-18(25-3)8-6-16/h5-8,17H,4,9-15H2,1-3H3,(H,20,23)
• InChIKey: VKZRGDKMHIRTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• 别名: N'-(4-methoxybenzyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

理论计算性质

JChem

• Acid pKa: 15.250282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9071729
• LogD (pH = 7.4): -0.14618927
• Log P: 0.91378653
• 摩尔折射率: 100.2685 cm^3
• 极化性: 38.776005 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.45
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8