N-(1-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 479903
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(OC(CC)C)c(OC)ccc2)CC1)C
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H30N2O4S/c1-5-14(2)24-18-15(7-6-8-17(18)23-3)13-20-11-9-16(10-12-20)19-25(4,21)22/h6-8,14,16,19H,5,9-13H2,1-4H3
• InChIKey: HWKYYDKMFZCSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-methoxy-2-(sec-butoxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(2-sec-butoxy-3-methoxybenzyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2192371
• LogD (pH = 7.4): 1.2316676
• Log P: 1.4202687
• 摩尔折射率: 99.6451 cm^3
• 极化性: 39.894936 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.6
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7