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

• ChemBase编号: 334692
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(COc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H25FN2O4S/c1-19(25(2,22)23)11-9-17(21)20-10-3-4-14(12-20)13-24-16-7-5-15(18)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: DOVTYHPGMFVUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-(3-{3-[(4-fluorophenoxy)methyl]-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: 0
• LogD (pH = 5.5): 0.5645786
• LogD (pH = 7.4): 0.5645788
• Log P: 0.5645788
• 摩尔折射率: 93.1797 cm^3
• 极化性: 36.807766 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6