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

• ChemBase编号: 490345
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2onc(c2)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C19H25N3O4S/c1-15-10-18(26-21-15)11-19(23)22-9-5-8-17(13-22)12-20-27(24,25)14-16-6-3-2-4-7-16/h2-4,6-7,10,17,20H,5,8-9,11-14H2,1H3
• InChIKey: JRWNNPSXCGTPEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.609883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57119554
• LogD (pH = 7.4): 0.57096606
• Log P: 0.57120335
• 摩尔折射率: 102.7744 cm^3
• 极化性: 40.073555 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.98
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6