5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 721927
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: N1C(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O2S/c1-19(2)18(24)21-16(12-25-19)17(23)22-9-7-13(8-10-22)11-14-5-3-4-6-15(14)20/h3-6,13,16H,7-12H2,1-2H3,(H,21,24)
• InChIKey: GCXBFFJCURZBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 10.813061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5660892
• LogD (pH = 7.4): 2.5659425
• Log P: 2.566091
• 摩尔折射率: 98.3327 cm^3
• 极化性: 37.89901 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3