1-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 853051
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-3-20-14-17(13-19-20)25(23,24)21-11-9-18(10-12-21,15(2)22)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: VECNYBXQNIAMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-[1-(1-ethylpyrazol-4-ylsulfonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.934858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9038486
• LogD (pH = 7.4): 1.9038512
• Log P: 1.9038512
• 摩尔折射率: 108.1903 cm^3
• 极化性: 37.867874 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.86
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4