ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 646274
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccncc1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-2-26-20(25)21(15-18-4-3-5-19(22)14-18)8-12-24(13-9-21)16-17-6-10-23-11-7-17/h3-7,10-11,14H,2,8-9,12-13,15-16H2,1H3
• InChIKey: PAGUMVDUYFMXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(4-pyridinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2112646
• LogD (pH = 7.4): 2.9570925
• Log P: 3.5498717
• 摩尔折射率: 99.7568 cm^3
• 极化性: 38.648144 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5