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

• ChemBase编号: 642233
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(n(ccn1)CC)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCn1ccnc1CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H27FN4/c1-3-24-12-10-21-19(24)15-22(2)17-8-6-11-23(14-17)13-16-7-4-5-9-18(16)20/h4-5,7,9-10,12,17H,3,6,8,11,13-15H2,1-2H3
• InChIKey: CHYHXNVGQHSKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-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): -0.17918201
• LogD (pH = 7.4): 1.9354528
• Log P: 2.801207
• 摩尔折射率: 96.5871 cm^3
• 极化性: 37.03943 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5