N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 602148
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c12c(C(NC(=O)CN3CCCCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CN1CCCCC1
• InChI: InChI=1S/C22H29FN4O/c1-22(2)12-19(25-21(28)15-26-9-4-3-5-10-26)18-14-24-27(20(18)13-22)17-8-6-7-16(23)11-17/h6-8,11,14,19H,3-5,9-10,12-13,15H2,1-2H3,(H,25,28)
• InChIKey: NNCOZCVAIOSUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.441369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.257105
• LogD (pH = 7.4): 2.8858235
• Log P: 3.2281988
• 摩尔折射率: 109.3613 cm^3
• 极化性: 42.19043 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: 4.71
• LOG S: -4.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4