N-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 779380
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(COc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O5S/c1-23-15-5-7-16(8-6-15)24-13-14-4-3-11-19(12-14)17(20)9-10-18-25(2,21)22/h5-8,14,18H,3-4,9-13H2,1-2H3
• InChIKey: BODOYFHOWKAKOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 94.5298 cm^3
• 极化性: 37.78717 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.218027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04052869
• LogD (pH = 7.4): 0.040471036
• Log P: 0.040529534