3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 691765
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H23F2N3/c1-22-10-8-21-18(22)13-23-9-2-3-15(12-23)5-4-14-6-7-16(19)17(20)11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3
• InChIKey: VBQWBHDNHUIFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 3-[2-(3,4-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): 1.4242576
• LogD (pH = 7.4): 3.0580866
• Log P: 3.6166992
• 摩尔折射率: 88.1226 cm^3
• 极化性: 33.26922 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: 3.7
• LOG S: -4.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5