ethyl 1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 652029
• 分子式: C24H32FNO5
• 平均质量: 433.5129832
• 单一同位素质量: 433.22645135
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCC(=O)c1ccc(cc1)F)CC1CCCCO1
• InChI: InChI=1S/C24H32FNO5/c1-2-30-23(29)24(17-20-5-3-4-16-31-20)12-14-26(15-13-24)22(28)11-10-21(27)18-6-8-19(25)9-7-18/h6-9,20H,2-5,10-17H2,1H3
• InChIKey: KBDNDXBKIXTBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.017438
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.831844
• LogD (pH = 7.4): 2.8318443
• Log P: 2.8318443
• 摩尔折射率: 114.6798 cm^3
• 极化性: 44.450832 Å^3
• 极化表面积: 72.91 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7