ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 742865
• 分子式: C22H31FN2O4
• 平均质量: 406.4909432
• 单一同位素质量: 406.2267857
• SMILES: C1(CN(C(=O)CCN2OCCCC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCO1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN2O4/c1-2-28-21(27)22(16-18-6-8-19(23)9-7-18)11-5-12-24(17-22)20(26)10-14-25-13-3-4-15-29-25/h6-9H,2-5,10-17H2,1H3
• InChIKey: MGBGSWPDZBIVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5726235
• LogD (pH = 7.4): 2.5732386
• Log P: 2.5732465
• 摩尔折射率: 108.0399 cm^3
• 极化性: 42.221672 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.22
• LOG S: -2.81
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6