ethyl 3-(2-methoxyethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 627117
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnn(c1C)CCC)C(=O)OCC
• InChI: InChI=1S/C19H33N3O3/c1-5-10-22-16(3)17(13-20-22)14-21-11-7-8-19(15-21,9-12-24-4)18(23)25-6-2/h13H,5-12,14-15H2,1-4H3
• InChIKey: XXFKXNODSANWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49996912
• LogD (pH = 7.4): 1.2543702
• Log P: 2.3601453
• 摩尔折射率: 111.4539 cm^3
• 极化性: 38.698063 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5