1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 771335
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCCCO)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCCCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H32FN3O3/c23-20-5-3-4-18(16-20)8-10-26-17-19(6-7-21(26)28)22(29)25-13-11-24(12-14-25)9-1-2-15-27/h3-5,16,19,27H,1-2,6-15,17H2
• InChIKey: KYHJUVNPDNOTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(4-hydroxybutyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(4-hydroxybutyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.731736
• LogD (pH = 7.4): 0.7741349
• Log P: 0.9978732
• 摩尔折射率: 110.8935 cm^3
• 极化性: 42.581512 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.66
• LOG S: -1.96
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8