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

• ChemBase编号: 735765
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: N1C(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H25FN2O2S/c1-19(2)18(24)21-16(12-25-19)17(23)22-9-7-14(8-10-22)11-13-3-5-15(20)6-4-13/h3-6,14,16H,7-12H2,1-2H3,(H,21,24)
• InChIKey: IEDBVZBQCFKNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.154032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.56609
• LogD (pH = 7.4): 2.5660233
• Log P: 2.566091
• 摩尔折射率: 98.3327 cm^3
• 极化性: 37.897297 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