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

• ChemBase编号: 318999
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN1CCC(CC1)O)(C)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O2/c1-22(2)11-19(25-21(29)14-26-9-7-17(28)8-10-26)18-13-24-27(20(18)12-22)16-5-3-15(23)4-6-16/h3-6,13,17,19,28H,7-12,14H2,1-2H3,(H,25,29)
• InChIKey: XWPKUAIHSCYGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20988631
• LogD (pH = 7.4): 1.5571667
• Log P: 1.6958922
• 摩尔折射率: 110.9436 cm^3
• 极化性: 42.818172 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.54
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4