N-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide

• ChemBase编号: 376145
• 分子式: C19H28N4O2S2
• 平均质量: 408.58122
• 单一同位素质量: 408.16536816
• SMILES: c1(ncc(s1)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S2/c1-22(2)19-20-12-18(26-19)14-23-10-6-9-17(13-23)11-21-27(24,25)15-16-7-4-3-5-8-16/h3-5,7-8,12,17,21H,6,9-11,13-15H2,1-2H3
• InChIKey: MYNPAANGRACJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide
• 别名: N-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methyl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.614801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30797267
• LogD (pH = 7.4): 1.9844625
• Log P: 2.4020517
• 摩尔折射率: 111.3773 cm^3
• 极化性: 43.36151 Å^3
• 极化表面积: 65.54 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: 2.35
• LOG S: -4.05
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6