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

• ChemBase编号: 716751
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CN(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-22(13-15-3-5-17(20)6-4-15)14-18(25)24-10-7-16(8-11-24)19-21-9-12-23(19)2/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
• InChIKey: OGIIUJPOXZPPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5885151
• LogD (pH = 7.4): 1.4778237
• Log P: 1.6737103
• 摩尔折射率: 96.6057 cm^3
• 极化性: 36.733406 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5