N-(3-chloro-4-fluorophenyl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 573529
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: n1c(c[nH]c1)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22ClFN4O/c19-16-9-14(2-3-17(16)20)23-18(25)4-1-13-5-7-24(8-6-13)11-15-10-21-12-22-15/h2-3,9-10,12-13H,1,4-8,11H2,(H,21,22)(H,23,25)
• InChIKey: HJPCDVHZVMQAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.883568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47420803
• LogD (pH = 7.4): 2.086915
• Log P: 2.7649736
• 摩尔折射率: 97.8898 cm^3
• 极化性: 36.8939 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6