4-(hydroxymethyl)-N,N-dimethyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-sulfonamide

• ChemBase编号: 832227
• 分子式: C16H23F3N2O3S
• 平均质量: 380.4256296
• 单一同位素质量: 380.13814827
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)N(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O3S/c1-20(2)25(23,24)21-8-6-15(12-22,7-9-21)11-13-4-3-5-14(10-13)16(17,18)19/h3-5,10,22H,6-9,11-12H2,1-2H3
• InChIKey: BPGOLWNACMZAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N,N-dimethyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-sulfonamide
• IUPAC传统名: 4-(hydroxymethyl)-N,N-dimethyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-sulfonamide
• 别名: 4-(hydroxymethyl)-N,N-dimethyl-4-[3-(trifluoromethyl)benzyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.094824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5162814
• LogD (pH = 7.4): 1.5162827
• Log P: 1.5162827
• 摩尔折射率: 90.0385 cm^3
• 极化性: 34.719944 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3