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

• ChemBase编号: 504662
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC(c3ncncc3C)CC1)cc2
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O/c1-15-12-22-14-23-20(15)17-6-8-24(9-7-17)13-16-4-5-19-18(10-16)11-21(2,3)25-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3
• InChIKey: ZUKIPTGCLDCHFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63589925
• LogD (pH = 7.4): 2.3922968
• Log P: 3.484995
• 摩尔折射率: 101.5237 cm^3
• 极化性: 38.90735 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3