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

• ChemBase编号: 716656
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23F2N3O2/c1-12-15(18(25)23-19(26)22-12)11-24-8-2-3-14(10-24)5-4-13-6-7-16(20)17(21)9-13/h6-7,9,14H,2-5,8,10-11H2,1H3,(H2,22,23,25,26)
• InChIKey: CXMBCHWYZDGZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6080147
• LogD (pH = 7.4): 0.8596982
• Log P: 2.2901313
• 摩尔折射率: 95.9904 cm^3
• 极化性: 35.83005 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: 4.04
• LOG S: -5.3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5