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

• ChemBase编号: 754796
• 分子式: C23H23ClN4O3
• 平均质量: 438.90672
• 单一同位素质量: 438.1458683
• SMILES: c1(C(=O)N2CC(c3c(c4c(Cl)cccc4)cncn3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O3/c1-30-20-10-9-17(22(27-20)31-2)23(29)28-11-5-6-15(13-28)21-18(12-25-14-26-21)16-7-3-4-8-19(16)24/h3-4,7-10,12,14-15H,5-6,11,13H2,1-2H3
• InChIKey: OLCJWPHZLMAYCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8118641
• LogD (pH = 7.4): 3.8118777
• Log P: 3.8118777
• 摩尔折射率: 119.1653 cm^3
• 极化性: 46.420624 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.26
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 3