3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 760847
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23F2N3/c1-13-18(22-12-21-13)11-23-8-2-3-15(10-23)5-4-14-6-7-16(19)17(20)9-14/h6-7,9,12,15H,2-5,8,10-11H2,1H3,(H,21,22)
• InChIKey: KAALEHBGCAADDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22710711
• LogD (pH = 7.4): 2.058599
• Log P: 3.371228
• 摩尔折射率: 88.3679 cm^3
• 极化性: 33.273335 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.56
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5