N-[2-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)ethyl]methanesulfonamide

• ChemBase编号: 591975
• 分子式: C15H27N3O2S2
• 平均质量: 345.52378
• 单一同位素质量: 345.15446912
• SMILES: S(=O)(=O)(NCCC1CN(Cc2nc(cs2)C(C)C)CCC1)C
• Canonical SMILES: CC(c1csc(n1)CN1CCCC(C1)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C15H27N3O2S2/c1-12(2)14-11-21-15(17-14)10-18-8-4-5-13(9-18)6-7-16-22(3,19)20/h11-13,16H,4-10H2,1-3H3
• InChIKey: OJIIWUGKFMVQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-(2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29229832
• LogD (pH = 7.4): 1.221899
• Log P: 1.4517267
• 摩尔折射率: 90.7746 cm^3
• 极化性: 36.253113 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6