ethyl 2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 765325
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H25N3O3/c1-4-13-11(3)15(18-17-13)16(21)19-9-7-6-8-12(19)10-14(20)22-5-2/h12H,4-10H2,1-3H3,(H,17,18)
• InChIKey: OLVYJSLXXZDFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 11.694585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9684689
• LogD (pH = 7.4): 1.9685591
• Log P: 1.968582
• 摩尔折射率: 84.8682 cm^3
• 极化性: 31.992556 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6