1-(2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 622732
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C20H27FN2O2/c21-18-7-3-5-16(13-18)9-10-17-6-4-12-22(14-17)20(25)15-23-11-2-1-8-19(23)24/h3,5,7,13,17H,1-2,4,6,8-12,14-15H2
• InChIKey: OKCMNDSVZFLYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5880103
• LogD (pH = 7.4): 2.5880105
• Log P: 2.5880105
• 摩尔折射率: 95.5828 cm^3
• 极化性: 36.662334 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5