3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 685397
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H31FN2O2/c24-21-9-6-20(7-10-21)17-25-22(27)11-8-18-12-14-26(15-13-18)23(28)16-19-4-2-1-3-5-19/h4,6-7,9-10,18H,1-3,5,8,11-17H2,(H,25,27)
• InChIKey: LRHWBASRDXRYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.93705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3037767
• LogD (pH = 7.4): 3.3037772
• Log P: 3.3037772
• 摩尔折射率: 109.9925 cm^3
• 极化性: 42.003902 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7