N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 715680
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-24(22,23)19-11-10-17(21)20-12-2-3-15(13-20)5-4-14-6-8-16(18)9-7-14/h6-9,15,19H,2-5,10-13H2,1H3
• InChIKey: MDDQIDONGYBKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4248135
• LogD (pH = 7.4): 1.4247558
• Log P: 1.4248143
• 摩尔折射率: 91.4902 cm^3
• 极化性: 36.01541 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6