({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 337156
• 分子式: C26H33FN4
• 平均质量: 420.5654232
• 单一同位素质量: 420.2689253
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(Cc1nccn1c1cccc(c1)C)C
• InChI: InChI=1S/C26H33FN4/c1-21-5-3-8-25(17-21)31-16-12-28-26(31)20-29(2)19-23-10-14-30(15-11-23)13-9-22-6-4-7-24(27)18-22/h3-8,12,16-18,23H,9-11,13-15,19-20H2,1-2H3
• InChIKey: BFRFZXGZVLHBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(3-methylphenyl)imidazol-2-yl]methyl}amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32140124
• LogD (pH = 7.4): 2.9743817
• Log P: 4.907638
• 摩尔折射率: 136.7704 cm^3
• 极化性: 49.11164 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.66
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8