6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 460210
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-22-18(10-20(25)23-14)16-5-4-8-24(13-16)12-15-6-7-19-17(9-15)11-21(2,3)26-19/h6-7,9-10,16H,4-5,8,11-13H2,1-3H3,(H,22,23,25)
• InChIKey: KQJCPFDLEVDCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0580331
• LogD (pH = 7.4): 2.8494394
• Log P: 3.7995794
• 摩尔折射率: 103.2473 cm^3
• 极化性: 39.50256 Å^3
• 极化表面积: 58.48 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: 2.15
• LOG S: -2.6
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3