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

• ChemBase编号: 624038
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-13-2-7-18-17(12-13)19(23-22-18)20(25)24-10-8-16(9-11-24)26-15-5-3-14(21)4-6-15/h3-6,13,16H,2,7-12H2,1H3,(H,22,23)
• InChIKey: KRLGMKJENZHRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.903424
• LogD (pH = 7.4): 2.9034665
• Log P: 2.9035258
• 摩尔折射率: 98.3023 cm^3
• 极化性: 36.73761 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: 2.83
• LOG S: -4.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3