1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 601302
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H24N2O5S/c1-14-22(15(2)29-23-14)30(26,27)24-10-4-5-19(13-24)21(25)18-7-6-17-12-20(28-3)9-8-16(17)11-18/h6-9,11-12,19H,4-5,10,13H2,1-3H3
• InChIKey: KKUPAEPFYQPDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• LogD (pH = 5.5): 2.537166
• LogD (pH = 7.4): 2.5371683
• Log P: 2.5371683
• 摩尔折射率: 114.1509 cm^3
• 极化性: 45.117252 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.166313
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.63
• LOG S: -3.66
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0