3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 528966
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: c1(n(ccn1)C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1nccn1C)F
• InChI: InChI=1S/C18H23F2N3/c1-22-11-9-21-18(22)13-23-10-3-4-14(12-23)7-8-15-16(19)5-2-6-17(15)20/h2,5-6,9,11,14H,3-4,7-8,10,12-13H2,1H3
• InChIKey: PNCFMTSEOFNUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6335646
• LogD (pH = 7.4): 3.2050047
• Log P: 3.6166992
• 摩尔折射率: 88.1226 cm^3
• 极化性: 33.27448 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.77
• LOG S: -4.1
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5