1-(2-{1-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 735717
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC(CC1)CCN1CCCC1=O)O
• InChI: InChI=1S/C19H25FN2O3/c20-16-5-3-15(4-6-16)18(24)19(25)22-12-8-14(9-13-22)7-11-21-10-1-2-17(21)23/h3-6,14,18,24H,1-2,7-13H2
• InChIKey: BSRAOZAVHHIXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(4-fluorophenyl)(hydroxy)acetyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.414557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9868661
• LogD (pH = 7.4): 0.986862
• Log P: 0.98686624
• 摩尔折射率: 92.6494 cm^3
• 极化性: 35.545673 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5