1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(naphthalene-2-carbonyl)piperidine

• ChemBase编号: 823629
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N2O4S/c1-14-21(15(2)27-22-14)28(25,26)23-11-5-8-19(13-23)20(24)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3
• InChIKey: XWXHNGQCRXFITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(naphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(naphthalene-2-carbonyl)piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.163847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6948373
• LogD (pH = 7.4): 2.6948395
• Log P: 2.6948395
• 摩尔折射率: 107.6877 cm^3
• 极化性: 42.59039 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.27
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3