N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 678036
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O3S/c1-22-17-11-14-5-3-4-13(14)10-15(17)12-19-8-6-16(7-9-19)18-23(2,20)21/h10-11,16,18H,3-9,12H2,1-2H3
• InChIKey: QSQLCOWLFPUBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69712764
• LogD (pH = 7.4): 0.93818796
• Log P: 1.28972
• 摩尔折射率: 92.3717 cm^3
• 极化性: 36.486347 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4