N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase编号: 700474
• 分子式: C19H25F3N2O4S
• 平均质量: 434.4730096
• 单一同位素质量: 434.14871295
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)CC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O4S/c20-19(21,22)16-4-2-1-3-14(16)11-18(13-25)6-8-24(9-7-18)17(26)23-15-5-10-29(27,28)12-15/h1-4,15,25H,5-13H2,(H,23,26)
• InChIKey: JZOVHNNRLDKZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.401951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7001599
• LogD (pH = 7.4): 0.70015985
• Log P: 0.70016026
• 摩尔折射率: 101.9938 cm^3
• 极化性: 39.268566 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.04
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4