ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 381698
• 分子式: C21H29N3O5S
• 平均质量: 435.53706
• 单一同位素质量: 435.18279204
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H29N3O5S/c1-5-29-20(25)21(14-17-6-8-18(28-4)9-7-17)10-12-24(13-11-21)30(26,27)19-15(2)22-23-16(19)3/h6-9H,5,10-14H2,1-4H3,(H,22,23)
• InChIKey: FBYZALIZHKEPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.985514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2140899
• LogD (pH = 7.4): 2.2141602
• Log P: 2.2142725
• 摩尔折射率: 114.9977 cm^3
• 极化性: 44.720554 Å^3
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.09
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 4