N-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 527317
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NC1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-22-16-5-3-4-14-10-13(12-23-17(14)16)11-19-8-6-15(7-9-19)18-24(2,20)21/h3-5,10,15,18H,6-9,11-12H2,1-2H3
• InChIKey: IDHXJKKVHYRNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5185269
• LogD (pH = 7.4): -0.010210578
• Log P: 0.21544611
• 摩尔折射率: 94.0677 cm^3
• 极化性: 37.16651 Å^3
• 极化表面积: 67.87 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: 1.36
• LOG S: -1.92
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4