2-{[(4-fluorophenyl)methyl](methyl)amino}-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 640760
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CN(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-16(2)26-13-10-23-21(26)18-8-11-25(12-9-18)20(27)15-24(3)14-17-4-6-19(22)7-5-17/h4-7,10,13,16,18H,8-9,11-12,14-15H2,1-3H3
• InChIKey: ANSWEWHTMDZNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: (4-fluorobenzyl){2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21182618
• LogD (pH = 7.4): 2.2547748
• Log P: 2.4470932
• 摩尔折射率: 105.7731 cm^3
• 极化性: 40.41034 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6