N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 691567
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C(=O)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)C(=O)C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)18(26)23(2)13-16-7-10-24(11-8-16)9-6-15-4-3-5-17(12-15)19(20,21)22/h3-5,12,16H,6-11,13H2,1-2H3
• InChIKey: CHQMLJWBVCHBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 18.764307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4051696
• LogD (pH = 7.4): 2.1786675
• Log P: 3.0846732
• 摩尔折射率: 95.2157 cm^3
• 极化性: 35.475834 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6