N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 404608
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12cc(NC(=O)CCC3CCN(Cc4ncccn4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C21H26N4O3/c26-21(24-17-3-4-18-19(14-17)28-13-12-27-18)5-2-16-6-10-25(11-7-16)15-20-22-8-1-9-23-20/h1,3-4,8-9,14,16H,2,5-7,10-13,15H2,(H,24,26)
• InChIKey: LFBJTXSCQMEZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83590174
• LogD (pH = 7.4): 1.9640642
• Log P: 2.039298
• 摩尔折射率: 107.5684 cm^3
• 极化性: 41.014114 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6