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

• ChemBase编号: 549765
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H25FN2O2/c20-17-6-1-4-15(12-17)8-9-16-5-2-10-21(13-16)19(24)14-22-11-3-7-18(22)23/h1,4,6,12,16H,2-3,5,7-11,13-14H2
• InChIKey: MNFWWDPARKRHSY-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)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1434417
• LogD (pH = 7.4): 2.1434417
• Log P: 2.1434417
• 摩尔折射率: 90.9818 cm^3
• 极化性: 34.82645 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: 3.04
• LOG S: -2.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5