N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 523733
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CN1CCCCC1)(C)C
• Canonical SMILES: O=C(CN1CCCCC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-22(2)13-19(24-21(27)16-25-11-7-4-8-12-25)18-15-23-26(20(18)14-22)17-9-5-3-6-10-17/h3,5-6,9-10,15,19H,4,7-8,11-14,16H2,1-2H3,(H,24,27)
• InChIKey: RICVOYYEDOXCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(piperidin-1-yl)acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.134216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1143675
• LogD (pH = 7.4): 2.743105
• Log P: 3.0854967
• 摩尔折射率: 109.1449 cm^3
• 极化性: 42.554153 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4