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

• ChemBase编号: 547142
• 分子式: C29H26N4O2
• 平均质量: 462.54234
• 单一同位素质量: 462.20557609
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C2Oc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H26N4O2/c34-29(26-17-22-9-4-5-11-25(22)35-26)33-16-6-10-23(19-33)27-24(20-7-2-1-3-8-20)18-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-9,11-15,18,23,26H,6,10,16-17,19H2
• InChIKey: VHTKVCMPFYVCBR-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]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.688926
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.597301
• LogD (pH = 7.4): 4.5998845
• Log P: 4.599918
• 摩尔折射率: 144.5647 cm^3
• 极化性: 53.666615 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.76
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4