3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 859706
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C23H24N2O4S/c1-14-23(15(2)29-24-14)30(27,28)25-12-4-6-18(13-25)22(26)20-11-10-17-9-8-16-5-3-7-19(20)21(16)17/h3,5,7,10-11,18H,4,6,8-9,12-13H2,1-2H3
• InChIKey: QLNFDKLLROOLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.156029
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2579544
• LogD (pH = 7.4): 3.2579563
• Log P: 3.2579565
• 摩尔折射率: 115.9679 cm^3
• 极化性: 45.39031 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: 3.94
• LOG S: -4.2
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3