1-[(5-methylthiophen-2-yl)sulfonyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 817074
• 分子式: C18H18F3NO3S2
• 平均质量: 417.4656296
• 单一同位素质量: 417.0680201
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO3S2/c1-12-7-8-16(26-12)27(24,25)22-9-3-5-14(11-22)17(23)13-4-2-6-15(10-13)18(19,20)21/h2,4,6-8,10,14H,3,5,9,11H2,1H3
• InChIKey: GXZJBOJWOZMMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)sulfonyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-methylthiophen-2-ylsulfonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.103888
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.480033
• LogD (pH = 7.4): 4.480033
• Log P: 4.480033
• 摩尔折射率: 97.35 cm^3
• 极化性: 37.22469 Å^3
• 极化表面积: 54.45 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: 4.75
• LOG S: -5.42
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3