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

• ChemBase编号: 586958
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O)F
• InChI: InChI=1S/C19H23F2N3O2/c1-12-15(18(25)23-19(26)22-12)11-24-9-3-4-13(10-24)7-8-14-16(20)5-2-6-17(14)21/h2,5-6,13H,3-4,7-11H2,1H3,(H2,22,23,25,26)
• InChIKey: LANFSIINFVPFQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.51835835
• LogD (pH = 7.4): 1.0625976
• Log P: 2.327484
• 摩尔折射率: 95.9904 cm^3
• 极化性: 35.83519 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: 4.17
• LOG S: -5.41
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5