N-methyl-N-(propan-2-yl)-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide

• ChemBase编号: 756505
• 分子式: C20H29F3N2O
• 平均质量: 370.4522696
• 单一同位素质量: 370.22319822
• SMILES: C(=O)(N(C(C)C)C)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CC(N(C(=O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C20H29F3N2O/c1-15(2)24(3)19(26)14-25-12-6-7-16(13-25)10-11-17-8-4-5-9-18(17)20(21,22)23/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3
• InChIKey: YXOIGVJGPSTGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4203327
• LogD (pH = 7.4): 3.1869707
• Log P: 4.198074
• 摩尔折射率: 98.74 cm^3
• 极化性: 37.169647 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7