ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 382679
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: C1(CN(C(=O)CCc2c3c(n[nH]2)CCCC3)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1[nH]nc2c1CCCC2)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-2-32-24(31)25(16-18-8-3-5-10-20(18)26)14-7-15-29(17-25)23(30)13-12-22-19-9-4-6-11-21(19)27-28-22/h3,5,8,10H,2,4,6-7,9,11-17H2,1H3,(H,27,28)
• InChIKey: DQUNDIGQXZXPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0983434
• LogD (pH = 7.4): 4.099218
• Log P: 4.0992293
• 摩尔折射率: 121.5185 cm^3
• 极化性: 46.233433 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6