2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(propan-2-yl)benzene-1-sulfonamide

• ChemBase编号: 659182
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(c1cc(ccc1OC)C(C)C)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC1CCCN(C1)C)C(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-13(2)15-7-8-16(22-4)17(10-15)23(20,21)18-11-14-6-5-9-19(3)12-14/h7-8,10,13-14,18H,5-6,9,11-12H2,1-4H3
• InChIKey: VXKKUPVVNHLQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(propan-2-yl)benzene-1-sulfonamide
• IUPAC传统名: 5-isopropyl-2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
• 别名: 5-isopropyl-2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6707325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08668139
• LogD (pH = 7.4): 1.6794416
• Log P: 2.2982173
• 摩尔折射率: 93.9369 cm^3
• 极化性: 37.25574 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5