ethyl 2-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 562442
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)nc(ncc1Cl)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-3-22-13(20)8-11-6-4-5-7-19(11)15(21)14-12(16)9-17-10(2)18-14/h9,11H,3-8H2,1-2H3
• InChIKey: RBMHDHGAUMRHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(5-chloro-2-methylpyrimidine-4-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(5-chloro-2-methyl-4-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): 1.7615179
• LogD (pH = 7.4): 1.7615212
• Log P: 1.7615212
• 摩尔折射率: 82.7652 cm^3
• 极化性: 31.7675 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5