N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 673757
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4S/c1-14-17(25-13-19-14)18(22)21-9-5-8-16(11-21)10-20-26(23,24)12-15-6-3-2-4-7-15/h2-4,6-7,13,16,20H,5,8-12H2,1H3
• InChIKey: FZRAFJHGWUPUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1683808
• LogD (pH = 7.4): 0.16814665
• Log P: 0.16838394
• 摩尔折射率: 97.9904 cm^3
• 极化性: 38.04252 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.92
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5