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

• ChemBase编号: 690728
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H29F3N2O2/c1-3-25(19(26)13-20(21,22)23)15-17-7-5-10-24(14-17)11-9-16-6-4-8-18(12-16)27-2/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: GURVPKKYINENTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.872973
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07591779
• LogD (pH = 7.4): 1.713118
• Log P: 3.1348915
• 摩尔折射率: 100.5684 cm^3
• 极化性: 37.90616 Å^3
• 极化表面积: 32.78 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: 3.54
• LOG S: -3.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6