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

• ChemBase编号: 793605
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H28N4O3/c1-20-7-2-3-9-23(20)24-18-32-29(22-8-6-14-31-17-22)33-28(24)21-12-15-34(16-13-21)30(35)27-19-36-25-10-4-5-11-26(25)37-27/h2-11,14,17-18,21,27H,12-13,15-16,19H2,1H3
• InChIKey: SOKUURWPSVUJHI-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-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.689433
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.543575
• LogD (pH = 7.4): 4.5521746
• Log P: 4.552288
• 摩尔折射率: 150.9445 cm^3
• 极化性: 56.087376 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: 3.7
• LOG S: -5.56
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4