ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate

• ChemBase编号: 449787
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: C1(CN(C(=O)CCCN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCN1CCCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O4/c1-2-31-23(30)24(17-19-9-3-4-10-20(19)25)13-8-16-27(18-24)22(29)12-7-15-26-14-6-5-11-21(26)28/h3-4,9-10H,2,5-8,11-18H2,1H3
• InChIKey: BABVQVOBEVEHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[4-(2-oxo-1-piperidinyl)butanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7415109
• LogD (pH = 7.4): 2.741511
• Log P: 2.741511
• 摩尔折射率: 116.0692 cm^3
• 极化性: 44.898533 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7