3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)urea

• ChemBase编号: 643849
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(NC(c1ccccc1)C)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)NC(c1ccccc1)C)C1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O2/c1-16(17-8-5-4-6-9-17)20-19(23)22(12-7-15-24-3)18-10-13-21(2)14-11-18/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,20,23)
• InChIKey: YSVDBOOQTAWJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3329268
• LogD (pH = 7.4): 0.42805701
• Log P: 1.4880328
• 摩尔折射率: 98.2241 cm^3
• 极化性: 38.100193 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7