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

• ChemBase编号: 529772
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H23F2N3O/c1-13-10-19(24-14(2)23-13)20(26)25-9-3-4-15(12-25)5-6-16-7-8-17(21)11-18(16)22/h7-8,10-11,15H,3-6,9,12H2,1-2H3
• InChIKey: QVIGVHMTJKVURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[2-(2,4-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: 35.95863 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: -5.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4