2-butyl-6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 328707
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(cc(=O)[nH]c1CCCC)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCCCc1nc(cc(=O)[nH]1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H29N3O3/c1-2-3-4-21-23-18(14-22(26)24-21)17-7-9-25(10-8-17)15-16-5-6-19-20(13-16)28-12-11-27-19/h5-6,13-14,17H,2-4,7-12,15H2,1H3,(H,23,24,26)
• InChIKey: BMRJLCDZCVNKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.326894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23645678
• LogD (pH = 7.4): 1.5072426
• Log P: 2.3668332
• 摩尔折射率: 110.0882 cm^3
• 极化性: 42.177673 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6