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

• ChemBase编号: 344797
• 分子式: C20H29NO6S
• 平均质量: 411.51236
• 单一同位素质量: 411.17155865
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)(CO)CC1CCCCO1
• InChI: InChI=1S/C20H29NO6S/c1-26-19(23)17-7-2-3-8-18(17)28(24,25)21-11-9-20(15-22,10-12-21)14-16-6-4-5-13-27-16/h2-3,7-8,16,22H,4-6,9-15H2,1H3
• InChIKey: VALRGEUDRIMIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7479166
• LogD (pH = 7.4): 1.7479166
• Log P: 1.7479166
• 摩尔折射率: 106.0681 cm^3
• 极化性: 42.03996 Å^3
• 极化表面积: 93.14 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: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.69
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5