3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 489522
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C24H27N3O3S/c1-15-24(16(2)26(3)25-15)31(29,30)27-13-5-7-19(14-27)23(28)21-12-11-18-10-9-17-6-4-8-20(21)22(17)18/h4,6,8,11-12,19H,5,7,9-10,13-14H2,1-3H3
• InChIKey: OSKAJKHYWOEPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.156034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3211381
• LogD (pH = 7.4): 3.3212693
• Log P: 3.321271
• 摩尔折射率: 133.4293 cm^3
• 极化性: 47.97185 Å^3
• 极化表面积: 72.27 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: 4.19
• LOG S: -4.9
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3