4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 680152
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-10-9-23-14-16(12-18(23)24)19(25)22-7-5-21(6-8-22)13-15-3-2-4-17(20)11-15/h2-4,11,16H,5-10,12-14H2,1H3
• InChIKey: QYANWJSICPEOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5030954
• LogD (pH = 7.4): 0.2997042
• Log P: 0.33044738
• 摩尔折射率: 96.7787 cm^3
• 极化性: 37.148502 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6