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

• ChemBase编号: 823868
• 分子式: C19H24F6N2O
• 平均质量: 410.3970792
• 单一同位素质量: 410.17928272
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CC(F)(F)F)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F6N2O/c1-26(17(28)11-18(20,21)22)12-15-5-3-8-27(13-15)9-7-14-4-2-6-16(10-14)19(23,24)25/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3
• InChIKey: BVHHJCBVLJAXQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.68502456
• LogD (pH = 7.4): 2.2627919
• Log P: 3.8040154
• 摩尔折射率: 95.3303 cm^3
• 极化性: 34.851166 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: 3.97
• LOG S: -4.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6