methyl 2-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 373194
• 分子式: C21H25NO5S
• 平均质量: 403.4919
• 单一同位素质量: 403.14534391
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C21H25NO5S/c1-27-20(24)18-9-5-6-10-19(18)28(25,26)22-13-11-21(16-23,12-14-22)15-17-7-3-2-4-8-17/h2-10,23H,11-16H2,1H3
• InChIKey: QTDLMFADSCQJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[4-benzyl-4-(hydroxymethyl)piperidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[4-benzyl-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7651396
• LogD (pH = 7.4): 2.7651396
• Log P: 2.7651396
• 摩尔折射率: 107.671 cm^3
• 极化性: 42.339798 Å^3
• 极化表面积: 83.91 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.75
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5