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

• ChemBase编号: 790663
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H26FN3O2/c1-24-19-7-3-2-6-18(19)20(23-24)21(26)25-12-4-5-15(13-25)14-27-17-10-8-16(22)9-11-17/h8-11,15H,2-7,12-14H2,1H3
• InChIKey: CEOLQQBZKUIASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.598364
• LogD (pH = 7.4): 3.598367
• Log P: 3.5983672
• 摩尔折射率: 113.8947 cm^3
• 极化性: 38.496975 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4