3-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 754744
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O3/c1-23-10-6-17(7-11-23)24(13-15-4-8-21-9-5-15)20(25)22-16-2-3-18-19(12-16)27-14-26-18/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: VQADTGMZBWMHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-1,3-benzodioxol-5-yl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.428475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4405055
• LogD (pH = 7.4): 0.4225808
• Log P: 1.481603
• 摩尔折射率: 103.0648 cm^3
• 极化性: 39.352333 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.33
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4