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

• ChemBase编号: 758527
• 分子式: C20H26ClN3O4S
• 平均质量: 439.95614
• 单一同位素质量: 439.13325501
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C20H26ClN3O4S/c1-4-28-19(25)20(13-16-9-6-5-7-10-16)11-8-12-24(14-20)29(26,27)17-15(2)22-23(3)18(17)21/h5-7,9-10H,4,8,11-14H2,1-3H3
• InChIKey: CNMOOTOEQRAOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(5-chloro-1,3-dimethyl-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): 2.771003
• LogD (pH = 7.4): 2.7710211
• Log P: 2.7710214
• 摩尔折射率: 123.2527 cm^3
• 极化性: 44.15403 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: 4.03
• LOG S: -3.8
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4