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

• ChemBase编号: 646837
• 分子式: C20H25F2N3
• 平均质量: 345.4294064
• 单一同位素质量: 345.20165426
• SMILES: c1(CCC2CN(Cc3nc(ncc3)CC)CCC2)c(F)cccc1F
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H25F2N3/c1-2-20-23-11-10-16(24-20)14-25-12-4-5-15(13-25)8-9-17-18(21)6-3-7-19(17)22/h3,6-7,10-11,15H,2,4-5,8-9,12-14H2,1H3
• InChIKey: COSSIWMQLOQEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.71201
• LogD (pH = 7.4): 4.3755603
• Log P: 4.7625647
• 摩尔折射率: 96.3375 cm^3
• 极化性: 36.50583 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.81
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6