ethyl 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 752214
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(c(nn(c1C)CCC(=O)N1C(CC(=O)OCC)CCCC1)C)C(=O)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H29N3O4/c1-5-26-18(25)12-16-8-6-7-10-21(16)17(24)9-11-22-14(3)19(15(4)23)13(2)20-22/h16H,5-12H2,1-4H3
• InChIKey: DTOMDFDIEUPECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77229255
• LogD (pH = 7.4): 0.77291375
• Log P: 0.7729217
• 摩尔折射率: 109.6189 cm^3
• 极化性: 37.79157 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8