3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indazole

• ChemBase编号: 626384
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-26-15-8-9-17-16(12-15)19(23-22-17)20(25)24-10-3-2-7-18(24)13-5-4-6-14(21)11-13/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H,22,23)
• InChIKey: WXODUJIXXVWGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.392318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5997815
• LogD (pH = 7.4): 3.5993564
• Log P: 3.5997875
• 摩尔折射率: 97.6773 cm^3
• 极化性: 37.72189 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3