ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 701230
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(n1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O2/c1-3-27-21(26)22(15-18-7-5-8-19(23)14-18)10-12-25(13-11-22)16-20-9-4-6-17(2)24-20/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: FYPJYKPYKXHLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1278484
• LogD (pH = 7.4): 3.5757284
• Log P: 3.7627137
• 摩尔折射率: 103.8261 cm^3
• 极化性: 40.41351 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: 3.79
• LOG S: -4.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5