N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylprop-2-ynamide

• ChemBase编号: 478578
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C#Cc1ccccc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H32FN3O/c1-28(2)17-18-30(26(31)15-14-22-9-4-3-5-10-22)20-23-11-8-16-29(19-23)21-24-12-6-7-13-25(24)27/h3-7,9-10,12-13,23H,8,11,16-21H2,1-2H3
• InChIKey: FXUAAMIWLHTCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylprop-2-ynamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylprop-2-ynamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0559455
• LogD (pH = 7.4): 2.4560728
• Log P: 4.2073965
• 摩尔折射率: 123.0823 cm^3
• 极化性: 47.781563 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8