3-(3-chlorobenzoyl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidine

• ChemBase编号: 690212
• 分子式: C19H17ClN2O4S2
• 平均质量: 436.93228
• 单一同位素质量: 436.03182671
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C19H17ClN2O4S2/c20-15-5-1-3-13(11-15)19(23)14-4-2-9-22(12-14)28(24,25)18-7-6-17(27-18)16-8-10-26-21-16/h1,3,5-8,10-11,14H,2,4,9,12H2
• InChIKey: JIOYPGAHWWMCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]piperidine
• 别名: (3-chlorophenyl)(1-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.089527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9546955
• LogD (pH = 7.4): 3.9546957
• Log P: 3.9546957
• 摩尔折射率: 107.1151 cm^3
• 极化性: 43.138916 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.86
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4