1-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790178
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN4O3/c19-15-3-1-2-14(12-15)13-21-8-10-22(11-9-21)17(25)5-7-23-6-4-16(24)20-18(23)26/h1-4,6,12H,5,7-11,13H2,(H,20,24,26)
• InChIKey: NYTCREYFOYWRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44951192
• LogD (pH = 7.4): 0.400888
• Log P: 0.43808526
• 摩尔折射率: 94.1447 cm^3
• 极化性: 35.615055 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5