3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 749567
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)n[nH]c2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22FN3O/c20-14-10-8-13(9-11-14)17-7-3-4-12-23(17)19(24)18-15-5-1-2-6-16(15)21-22-18/h8-11,17H,1-7,12H2,(H,21,22)
• InChIKey: MOSFBTXEXXZKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.9549248
• LogD (pH = 7.4): 3.9549284
• Log P: 3.9549286
• 摩尔折射率: 92.4001 cm^3
• 极化性: 34.198883 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.919843
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 2.64
• LOG S: -3.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1