methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 465221
• 分子式: C19H28N2O6S
• 平均质量: 412.50042
• 单一同位素质量: 412.16680763
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCCC(=O)OC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O6S/c1-26-16-8-10-17(11-9-16)28(24,25)20-13-15-5-4-12-21(14-15)18(22)6-3-7-19(23)27-2/h8-11,15,20H,3-7,12-14H2,1-2H3
• InChIKey: ZWDWKSVJKFPWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8164602
• LogD (pH = 7.4): 0.8161241
• Log P: 0.8164648
• 摩尔折射率: 104.2807 cm^3
• 极化性: 41.546654 Å^3
• 极化表面积: 102.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 102.01 Å^2