N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)propanamide

• ChemBase编号: 643331
• 分子式: C20H29F4N3O
• 平均质量: 403.4573728
• 单一同位素质量: 403.22467544
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CC(F)(F)F)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H29F4N3O/c1-25(2)10-11-27(19(28)12-20(22,23)24)14-16-6-5-9-26(13-16)15-17-7-3-4-8-18(17)21/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: OYXGPRHOAMTEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.862988
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4781823
• LogD (pH = 7.4): 1.0463183
• Log P: 2.8968098
• 摩尔折射率: 102.8371 cm^3
• 极化性: 38.540894 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: 3.86
• LOG S: -2.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7