N-(3-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 698294
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(Nc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24FN3O3S/c1-19(24(2,22)23)11-9-16(21)20-10-3-4-15(12-20)18-14-7-5-13(17)6-8-14/h5-8,15,18H,3-4,9-12H2,1-2H3
• InChIKey: JEZCHHQBIQIURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12087645
• LogD (pH = 7.4): 0.14989084
• Log P: 0.15027365
• 摩尔折射率: 91.9703 cm^3
• 极化性: 35.42068 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5