N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 717668
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: n1(c(cnc1C)CNC1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cnc(n1C)C
• InChI: InChI=1S/C18H25FN4/c1-14-20-10-17(22(14)2)11-21-16-7-5-9-23(13-16)12-15-6-3-4-8-18(15)19/h3-4,6,8,10,16,21H,5,7,9,11-13H2,1-2H3
• InChIKey: QDJILIFAWBXPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5334059
• LogD (pH = 7.4): 0.6952313
• Log P: 2.0312507
• 摩尔折射率: 91.535 cm^3
• 极化性: 35.11915 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.5
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5