6-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731173
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1c(nc[nH]c1=O)C1CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c26-21-11-18(22-13-23-21)15-2-1-7-25(12-15)16-5-8-24(9-6-16)17-3-4-19-20(10-17)28-14-27-19/h3-4,10-11,13,15-16H,1-2,5-9,12,14H2,(H,22,23,26)
• InChIKey: XMIKDRKGUXCGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-[1'-(1,3-benzodioxol-5-yl)-1,4'-bipiperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.710082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9902436
• LogD (pH = 7.4): -0.6040633
• Log P: 0.7206854
• 摩尔折射率: 107.8165 cm^3
• 极化性: 40.75876 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3