5-benzyl-4-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidine

• ChemBase编号: 531247
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-17-26-15-20(14-18-8-5-4-6-9-18)23(27-17)19-10-7-13-29(16-19)25(30)21-11-12-22(31-2)28-24(21)32-3/h4-6,8-9,11-12,15,19H,7,10,13-14,16H2,1-3H3
• InChIKey: ZHTVWNWNIBPPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• IUPAC传统名: 5-benzyl-4-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• 别名: 5-benzyl-4-{1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.07215
• LogD (pH = 7.4): 4.0722885
• Log P: 4.0722904
• 摩尔折射率: 123.5859 cm^3
• 极化性: 46.716976 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.52
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4