1-{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: 504387
• 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)Cn2c(=O)[nH]c(=O)cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN5O3/c19-11-4-5-12-13(9-11)21-17(20-12)14-3-1-2-7-24(14)16(26)10-23-8-6-15(25)22-18(23)27/h4-6,8-9,14H,1-3,7,10H2,(H,20,21)(H,22,25,27)
• InChIKey: NCIYFRWFULEHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.738644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6664527
• LogD (pH = 7.4): 0.77216214
• Log P: 0.7757
• 摩尔折射率: 93.52 cm^3
• 极化性: 36.555435 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3