N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 600234
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: C(=O)(Nc1c(SCc2c(F)cccc2)cccc1)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H19FN2O2S/c20-15-6-2-1-5-14(15)12-25-17-8-4-3-7-16(17)22-19(24)13-9-10-18(23)21-11-13/h1-8,13H,9-12H2,(H,21,23)(H,22,24)
• InChIKey: MFOFNNSIWODILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-oxopiperidine-3-carboxamide
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.911314
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0695274
• LogD (pH = 7.4): 3.0695262
• Log P: 3.0695274
• 摩尔折射率: 98.8592 cm^3
• 极化性: 37.20084 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5