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

• ChemBase编号: 478265
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C23H25N3O3S/c1-14-23(15(2)25-24-14)30(28,29)26-12-4-6-18(13-26)22(27)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,(H,24,25)
• InChIKey: IDXHWIDBPVTXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1974123
• LogD (pH = 7.4): 3.1974823
• Log P: 3.197595
• 摩尔折射率: 118.2133 cm^3
• 极化性: 46.21104 Å^3
• 极化表面积: 83.13 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.97
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3