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

• ChemBase编号: 569634
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: n1c(c[nH]c1)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21F2N3/c18-16-6-5-13(8-17(16)19)3-4-14-2-1-7-22(10-14)11-15-9-20-12-21-15/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,20,21)
• InChIKey: QNUNXGPXVQIVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94610566
• LogD (pH = 7.4): 2.578125
• Log P: 3.4013286
• 摩尔折射率: 83.3767 cm^3
• 极化性: 31.51227 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: 3.68
• LOG S: -3.79
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5