4-hydroxy-N-(1,2,3-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 414731
• 分子式: C15H15F3N4O2S
• 平均质量: 372.3654096
• 单一同位素质量: 372.0867814
• SMILES: C(=O)(Nc1snnc1)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Nc1cnns1
• InChI: InChI=1S/C15H15F3N4O2S/c16-15(17,18)11-3-1-2-10(8-11)14(24)4-6-22(7-5-14)13(23)20-12-9-19-21-25-12/h1-3,8-9,24H,4-7H2,(H,20,23)
• InChIKey: NGFZEIKPZJSAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(1,2,3-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1,2,3-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-hydroxy-N-1,2,3-thiadiazol-5-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.483086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9236026
• LogD (pH = 7.4): 1.9202529
• Log P: 1.9236463
• 摩尔折射率: 87.0492 cm^3
• 极化性: 31.481037 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3