4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 324495
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C26H27N3O2/c1-17-7-5-9-19(13-17)22-15-27-18(2)28-25(22)21-10-6-12-29(16-21)26(30)24-14-20-8-3-4-11-23(20)31-24/h3-5,7-9,11,13,15,21,24H,6,10,12,14,16H2,1-2H3
• InChIKey: NOZYMQYETLVTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.688926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4900265
• LogD (pH = 7.4): 4.4901505
• Log P: 4.4901524
• 摩尔折射率: 120.9761 cm^3
• 极化性: 47.79401 Å^3
• 极化表面积: 55.32 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: 3.74
• LOG S: -5.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3