ethyl 2-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}acetate

• ChemBase编号: 835603
• 分子式: C14H22ClN3O4S
• 平均质量: 363.86018
• 单一同位素质量: 363.10195488
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H22ClN3O4S/c1-4-22-12(19)9-11-7-5-6-8-18(11)23(20,21)13-10(2)16-17(3)14(13)15/h11H,4-9H2,1-3H3
• InChIKey: RMCFAZYFPRBLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-piperidinyl}acetate

理论计算性质

Provided by Chembridge

• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0327272
• LogD (pH = 7.4): 1.0327454
• Log P: 1.0327455
• 摩尔折射率: 98.424 cm^3
• 极化性: 34.651566 Å^3
• 极化表面积: 81.5 Å^2