3-(3,3-diphenylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 622102
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O/c29-24(23-21-14-7-8-15-22(21)26-27-23)28-17-9-16-25(18-28,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,10-13H,7-9,14-18H2,(H,26,27)
• InChIKey: PBJZDSUKKQGUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-diphenylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(3,3-diphenylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[(3,3-diphenylpiperidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.956944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.038564
• LogD (pH = 7.4): 5.038568
• Log P: 5.038568
• 摩尔折射率: 127.455 cm^3
• 极化性: 44.135773 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3