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

• ChemBase编号: 477783
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24FN3O2/c1-13-16(18(24)22-19(25)21-13)12-23-10-4-5-14(11-23)8-9-15-6-2-3-7-17(15)20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H2,21,22,24,25)
• InChIKey: XBBPAUVRVXFTOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.72713494
• LogD (pH = 7.4): 0.7761382
• Log P: 2.1569183
• 摩尔折射率: 95.774 cm^3
• 极化性: 36.11153 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
• Acid pKa: 10.026919
• 质子受体: 3