4,4,4-trifluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide

• ChemBase编号: 600864
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(C(CN(C(=O)CCC(F)(F)F)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O/c1-20-10-13-6-4-3-5-12(13)9-14(20)11-21(2)15(22)7-8-16(17,18)19/h3-6,14H,7-11H2,1-2H3
• InChIKey: IIPHMUNGWYBMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]butanamide
• 别名: 4,4,4-trifluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2624043
• LogD (pH = 7.4): 2.0053458
• Log P: 2.595103
• 摩尔折射率: 79.882 cm^3
• 极化性: 29.947607 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5