5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 415288
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN5O3/c19-11-4-5-12-13(8-11)22-16(21-12)14-3-1-2-6-24(14)15(25)7-10-9-20-18(27)23-17(10)26/h4-5,8-9,14H,1-3,6-7H2,(H,21,22)(H2,20,23,26,27)
• InChIKey: TWTXSHMGJBGEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.666559
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48466325
• LogD (pH = 7.4): 0.59002644
• Log P: 0.593918
• 摩尔折射率: 93.1622 cm^3
• 极化性: 36.555435 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3