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

• ChemBase编号: 493623
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22FN3O3/c20-16-3-1-14(2-4-16)13-15-5-9-22(10-6-15)18(25)8-12-23-11-7-17(24)21-19(23)26/h1-4,7,11,15H,5-6,8-10,12-13H2,(H,21,24,26)
• InChIKey: RWGIQCVZWXUBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5822269
• LogD (pH = 7.4): 1.5803891
• Log P: 1.5822505
• 摩尔折射率: 94.8686 cm^3
• 极化性: 35.84478 Å^3
• 极化表面积: 69.72 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: 1.67
• LOG S: -3.25
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5