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

• ChemBase编号: 528815
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(n(c(nc1)C)C)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cnc(n1C)C
• InChI: InChI=1S/C19H27FN4/c1-15-21-11-18(23(15)3)13-22(2)17-8-6-10-24(14-17)12-16-7-4-5-9-19(16)20/h4-5,7,9,11,17H,6,8,10,12-14H2,1-3H3
• InChIKey: VAFVYNOTZXCQAJ-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]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0595689
• LogD (pH = 7.4): 1.1832778
• Log P: 2.4142985
• 摩尔折射率: 96.8297 cm^3
• 极化性: 36.961006 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.99
• LOG S: -1.86
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5