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

• ChemBase编号: 449430
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)C1COCC1
• InChI: InChI=1S/C25H26N4O2/c30-25(21-10-14-31-17-21)29-12-8-19(9-13-29)23-22(18-5-2-1-3-6-18)16-27-24(28-23)20-7-4-11-26-15-20/h1-7,11,15-16,19,21H,8-10,12-14,17H2
• InChIKey: BBXJVSQVYMYBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(oxolane-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(oxolane-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-phenyl-2-(3-pyridinyl)-4-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.780474
• LogD (pH = 7.4): 2.789081
• Log P: 2.7891922
• 摩尔折射率: 129.6974 cm^3
• 极化性: 47.753017 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: 1.66
• LOG S: -3.79
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4