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

• ChemBase编号: 458065
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)CCc2c(F)cccc2F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21F2N3O2/c19-15-4-1-5-16(20)14(15)7-6-12-3-2-8-23(10-12)11-13-9-17(24)22-18(25)21-13/h1,4-5,9,12H,2-3,6-8,10-11H2,(H2,21,22,24,25)
• InChIKey: AVKVXERBVGFCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18400925
• LogD (pH = 7.4): 1.92728
• Log P: 2.4191227
• 摩尔折射率: 91.4023 cm^3
• 极化性: 34.007767 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: 3.58
• LOG S: -4.8
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5