N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-4-(1H-imidazol-1-yl)-N-methylbenzamide

• ChemBase编号: 493301
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C25H29FN4O/c1-28(25(31)22-4-8-24(9-5-22)30-17-13-27-19-30)18-21-11-15-29(16-12-21)14-10-20-2-6-23(26)7-3-20/h2-9,13,17,19,21H,10-12,14-16,18H2,1H3
• InChIKey: KUPDQQUXBBHHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.029823799
• LogD (pH = 7.4): 2.0907173
• Log P: 3.677646
• 摩尔折射率: 132.7313 cm^3
• 极化性: 46.7843 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7