N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 838300
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H24FN3O2S/c1-23-16-12-13(2-3-15(16)18)19-17(22)21-8-6-20(7-9-21)14-4-10-24-11-5-14/h2-3,12,14H,4-11H2,1H3,(H,19,22)
• InChIKey: JURLZIMGIGNMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-(4-fluoro-3-methoxyphenyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.282862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31930462
• LogD (pH = 7.4): 1.4228659
• Log P: 2.0095732
• 摩尔折射率: 96.5739 cm^3
• 极化性: 36.411453 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3