methyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 563511
• 分子式: C18H26N2O6S
• 平均质量: 398.47384
• 单一同位素质量: 398.15115756
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCC(=O)OC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O6S/c1-25-15-5-7-16(8-6-15)27(23,24)19-12-14-4-3-11-20(13-14)17(21)9-10-18(22)26-2/h5-8,14,19H,3-4,9-13H2,1-2H3
• InChIKey: NYOVBKKYWGSYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3718917
• LogD (pH = 7.4): 0.37155542
• Log P: 0.37189612
• 摩尔折射率: 99.6797 cm^3
• 极化性: 39.717125 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6