1-(4-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 593180
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC1CCN(C(=O)C)CC1)(C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-15(28)26-10-8-17(9-11-26)25-20-12-22(2,3)13-21-19(20)14-24-27(21)18-6-4-16(23)5-7-18/h4-7,14,17,20,25H,8-13H2,1-3H3
• InChIKey: KWMWMNNEZBBXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8200725
• LogD (pH = 7.4): 0.27022544
• Log P: 2.3537683
• 摩尔折射率: 108.8434 cm^3
• 极化性: 42.188007 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3