1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 725461
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: N1(Cc2c(F)cccc2)CC(CN(Cc2cc(C(=O)C)ccc2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H36FN3O/c1-21(31)24-11-6-8-22(16-24)17-30(15-14-28(2)3)19-23-9-7-13-29(18-23)20-25-10-4-5-12-26(25)27/h4-6,8,10-12,16,23H,7,9,13-15,17-20H2,1-3H3
• InChIKey: ZKKVCEALIMPOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethanone
• 别名: 1-{3-[([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.257653
• LogD (pH = 7.4): 2.1215303
• Log P: 3.8870733
• 摩尔折射率: 128.0219 cm^3
• 极化性: 49.26467 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -1.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9