5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 341400
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24FN3O2/c1-13-17(18(24)22-19(25)21-13)12-23-10-2-3-15(11-23)5-4-14-6-8-16(20)9-7-14/h6-9,15H,2-5,10-12H2,1H3,(H2,21,22,24,25)
• InChIKey: ZUVLQXPPNQIPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.051807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77248275
• LogD (pH = 7.4): 0.65735346
• Log P: 2.1366463
• 摩尔折射率: 95.774 cm^3
• 极化性: 36.10981 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.08
• LOG S: -5.2
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5