3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-5-methyl-1H-indazole

• ChemBase编号: 777865
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H22FN3O2/c1-14-4-9-19-18(11-14)20(24-23-19)21(26)25-10-2-3-15(12-25)13-27-17-7-5-16(22)6-8-17/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,23,24)
• InChIKey: USLRRIATCDVNFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.389108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7906365
• LogD (pH = 7.4): 3.7902083
• Log P: 3.7906425
• 摩尔折射率: 102.5339 cm^3
• 极化性: 39.489456 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4