4-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 465941
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22FN3O2/c20-14-7-5-13(6-8-14)19(25)9-11-23(12-10-19)18(24)17-15-3-1-2-4-16(15)21-22-17/h5-8,25H,1-4,9-12H2,(H,21,22)
• InChIKey: CSOLIPKXMXKNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.662995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.28662
• LogD (pH = 7.4): 2.2866235
• Log P: 2.2866237
• 摩尔折射率: 94.2018 cm^3
• 极化性: 34.847153 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2