1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 519315
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3c(ccc(c3)F)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C18H25FN2O3S/c1-13-2-3-16(19)10-15(13)11-20-18(22)14-4-7-21(8-5-14)17-6-9-25(23,24)12-17/h2-3,10,14,17H,4-9,11-12H2,1H3,(H,20,22)
• InChIKey: WDHHZKDDRFSXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-(5-fluoro-2-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7253595
• LogD (pH = 7.4): 0.67753243
• Log P: 0.8406936
• 摩尔折射率: 95.5101 cm^3
• 极化性: 37.50334 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4