ethyl 1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 430142
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(CN(C(=O)CCn2nccc2C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1nccc1C)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O3/c1-4-29-22(28)23(16-20-9-6-5-8-18(20)2)12-7-14-25(17-23)21(27)11-15-26-19(3)10-13-24-26/h5-6,8-10,13H,4,7,11-12,14-17H2,1-3H3
• InChIKey: OXOJDSXZBXJFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3352168
• LogD (pH = 7.4): 3.3355963
• Log P: 3.335601
• 摩尔折射率: 124.4945 cm^3
• 极化性: 43.601643 Å^3
• 极化表面积: 64.43 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: 4.12
• LOG S: -4.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6