3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase编号: 557957
• 分子式: C15H21FN2O2S
• 平均质量: 312.4028432
• 单一同位素质量: 312.13077714
• SMILES: N(C(=O)CCSCc1ccc(F)cc1)[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O2S/c16-12-3-1-11(2-4-12)10-21-8-6-15(20)18-13-5-7-17-9-14(13)19/h1-4,13-14,17,19H,5-10H2,(H,18,20)/t13-,14-/m1/s1
• InChIKey: BLNNEQBPOIEUCP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.1341505
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1888614
• LogD (pH = 7.4): -1.0194095
• Log P: 0.96839166
• 摩尔折射率: 82.5755 cm^3
• 极化性: 32.267742 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6