3-(3-chlorobenzoyl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase编号: 357322
• 分子式: C17H18ClNO3S2
• 平均质量: 383.91272
• 单一同位素质量: 383.04166312
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C17H18ClNO3S2/c1-12-8-16(23-11-12)24(21,22)19-7-3-5-14(10-19)17(20)13-4-2-6-15(18)9-13/h2,4,6,8-9,11,14H,3,5,7,10H2,1H3
• InChIKey: MMUCZPHJMVREIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(4-methylthiophen-2-ylsulfonyl)piperidine
• 别名: (3-chlorophenyl){1-[(4-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.089527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.07379
• LogD (pH = 7.4): 4.07379
• Log P: 4.07379
• 摩尔折射率: 96.166 cm^3
• 极化性: 37.938766 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.61
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3