1-[(3-fluorophenyl)methyl]-4-[2-(morpholin-4-yl)butanoyl]piperazin-2-one

• ChemBase编号: 564086
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)C(N2CCOCC2)CC)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)N1CCOCC1
• InChI: InChI=1S/C19H26FN3O3/c1-2-17(21-8-10-26-11-9-21)19(25)23-7-6-22(18(24)14-23)13-15-4-3-5-16(20)12-15/h3-5,12,17H,2,6-11,13-14H2,1H3
• InChIKey: PTQVZQLQLZIIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[2-(morpholin-4-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[2-(morpholin-4-yl)butanoyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[2-(4-morpholinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5129044
• LogD (pH = 7.4): 0.98438615
• Log P: 0.9953914
• 摩尔折射率: 96.3409 cm^3
• 极化性: 37.148438 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5