ethyl 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 441539
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c(C)cc(cc1n1cccn1)C)C(=O)OCC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(9-13-28-4)8-6-11-25(17-23)16-20-19(3)14-18(2)15-21(20)26-12-7-10-24-26/h7,10,12,14-15H,5-6,8-9,11,13,16-17H2,1-4H3
• InChIKey: IGRBYIJKXAWJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6183457
• LogD (pH = 7.4): 2.0009863
• Log P: 3.966055
• 摩尔折射率: 116.5723 cm^3
• 极化性: 45.28541 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6