1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 338277
• 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)NCCc3cc(F)ccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O3S/c19-16-3-1-2-14(12-16)4-8-20-18(22)15-5-9-21(10-6-15)17-7-11-25(23,24)13-17/h1-3,12,15,17H,4-11,13H2,(H,20,22)
• InChIKey: OLZSLMGLXBQKJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9501198
• LogD (pH = 7.4): 0.4527722
• Log P: 0.6159334
• 摩尔折射率: 95.2239 cm^3
• 极化性: 37.579643 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5