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

• ChemBase编号: 817624
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: C1(Oc2c(CN3CCC(c4nc([nH]c(=O)c4)C)CC3)cccc2O1)(F)F
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCN(CC1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-11-21-14(9-16(24)22-11)12-5-7-23(8-6-12)10-13-3-2-4-15-17(13)26-18(19,20)25-15/h2-4,9,12H,5-8,10H2,1H3,(H,21,22,24)
• InChIKey: HVTTYNNGRIWGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.297124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40981647
• LogD (pH = 7.4): 2.1021204
• Log P: 2.3781028
• 摩尔折射率: 89.1387 cm^3
• 极化性: 34.342064 Å^3
• 极化表面积: 63.16 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: 3.2
• LOG S: -4.58
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3