3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 840445
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-3-27-20-7-5-4-6-19(20)23-21(26)25(16-17-8-12-22-13-9-17)18-10-14-24(2)15-11-18/h4-9,12-13,18H,3,10-11,14-16H2,1-2H3,(H,23,26)
• InChIKey: XYBUPWVMBLVRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-ethoxyphenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-ethoxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.840579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8645999
• LogD (pH = 7.4): 0.9984726
• Log P: 2.0575063
• 摩尔折射率: 108.5097 cm^3
• 极化性: 41.242393 Å^3
• 极化表面积: 57.7 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: 2.26
• LOG S: -2.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6