3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 545022
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H27N3O2/c30-25(20-13-12-17-11-10-16-5-3-8-19(20)23(16)17)18-6-4-14-29(15-18)26(31)24-21-7-1-2-9-22(21)27-28-24/h3,5,8,12-13,18H,1-2,4,6-7,9-11,14-15H2,(H,27,28)
• InChIKey: INKZSNUJDWKBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 11.33324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.357342
• LogD (pH = 7.4): 4.3573937
• Log P: 4.3574443
• 摩尔折射率: 122.3285 cm^3
• 极化性: 46.731445 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.08
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3