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

• ChemBase编号: 636377
• 分子式: C19H26F4N2O
• 平均质量: 374.4161528
• 单一同位素质量: 374.19812634
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H26F4N2O/c1-2-25(18(26)12-19(21,22)23)14-16-6-4-9-24(13-16)10-8-15-5-3-7-17(20)11-15/h3,5,7,11,16H,2,4,6,8-10,12-14H2,1H3
• InChIKey: YIDWCFAYELUJNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.870798
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5492441
• LogD (pH = 7.4): 2.2737048
• Log P: 3.5236347
• 摩尔折射率: 94.3216 cm^3
• 极化性: 35.12392 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6