4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 409959
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N3O/c1-13-11-19(24-14(2)23-13)20(26)25-10-4-5-15(12-25)8-9-16-17(21)6-3-7-18(16)22/h3,6-7,11,15H,4-5,8-10,12H2,1-2H3
• InChIKey: TVBTZKMNBWRTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8590858
• LogD (pH = 7.4): 3.8591893
• Log P: 3.8591905
• 摩尔折射率: 96.7814 cm^3
• 极化性: 35.960365 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4