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

• ChemBase编号: 575362
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C2Oc3c(OC2)cccc3)CCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H26N4O3/c34-29(26-19-35-24-10-4-5-11-25(24)36-26)33-16-6-9-22(18-33)27-23(20-7-2-1-3-8-20)17-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-8,10-15,17,22,26H,6,9,16,18-19H2
• InChIKey: KFIHINHGJOITFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.684733
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.195804
• LogD (pH = 7.4): 4.1983852
• Log P: 4.1984205
• 摩尔折射率: 145.7493 cm^3
• 极化性: 54.31972 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.11
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4