N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 564318
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3S2/c1-14-20-17(12-25-14)18(22)21-9-5-8-16(11-21)10-19-26(23,24)13-15-6-3-2-4-7-15/h2-4,6-7,12,16,19H,5,8-11,13H2,1H3
• InChIKey: JJYCWMSXLXQCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3428231
• LogD (pH = 7.4): 1.3425918
• Log P: 1.3428291
• 摩尔折射率: 102.0891 cm^3
• 极化性: 39.829334 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.07
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5