4-(thiomorpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 582644
• 分子式: C17H22F3N3OS
• 平均质量: 373.4362896
• 单一同位素质量: 373.143568
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3OS/c18-17(19,20)14-3-1-2-4-15(14)21-16(24)23-7-5-13(6-8-23)22-9-11-25-12-10-22/h1-4,13H,5-12H2,(H,21,24)
• InChIKey: CZXRCTKCIRZGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiomorpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(thiomorpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-thiomorpholin-4-yl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1538515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34558305
• LogD (pH = 7.4): 1.390823
• Log P: 2.5905762
• 摩尔折射率: 96.176 cm^3
• 极化性: 35.26958 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.51
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3