2-[(4-fluorophenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 391665
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: C(=O)(N1CC(OCC1)Cc1ccc(F)cc1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O2S/c1-24-17-16(3-2-8-20-17)18(22)21-9-10-23-15(12-21)11-13-4-6-14(19)7-5-13/h2-8,15H,9-12H2,1H3
• InChIKey: HLULFMRVVCFCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine
• 别名: 2-(4-fluorobenzyl)-4-{[2-(methylthio)-3-pyridinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2730684
• LogD (pH = 7.4): 3.27334
• Log P: 3.2733433
• 摩尔折射率: 94.174 cm^3
• 极化性: 35.60862 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3