3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 432941
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H28N2O5S/c1-26-14-15-7-10-20(11-8-15)27(24,25)21-9-3-6-18(13-21)16-4-2-5-17(12-16)19(22)23/h2,4-5,12,15,18H,3,6-11,13-14H2,1H3,(H,22,23)
• InChIKey: WZBMREAJBQKTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-{1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13830231
• LogD (pH = 7.4): -1.8032039
• Log P: 1.331913
• 摩尔折射率: 103.6867 cm^3
• 极化性: 40.86808 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.97
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4