ethyl 3-[(2-methylphenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase编号: 493640
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O4S/c1-6-29-21(26)22(14-19-11-8-7-10-16(19)2)12-9-13-25(15-22)30(27,28)20-17(3)23-24(5)18(20)4/h7-8,10-11H,6,9,12-15H2,1-5H3
• InChIKey: IPUVOODPGZNGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1648157
• LogD (pH = 7.4): 3.164947
• Log P: 3.1649487
• 摩尔折射率: 128.6377 cm^3
• 极化性: 45.69951 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.5
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4