ethyl 2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 853165
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-27-19(25)13-17-11-7-8-12-24(17)21(26)18-14-22-15(2)23-20(18)16-9-5-4-6-10-16/h4-6,9-10,14,17H,3,7-8,11-13H2,1-2H3
• InChIKey: HJNDDHCEBFAQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.854127
• LogD (pH = 7.4): 2.8542855
• Log P: 2.8542874
• 摩尔折射率: 103.0966 cm^3
• 极化性: 40.70064 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6