3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 649130
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(CC(=O)NCC1CN(Cc2cc(c(cc2)C)F)CC1)(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NCC1CCN(C1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20F4N2O/c1-11-2-3-12(6-14(11)17)9-22-5-4-13(10-22)8-21-15(23)7-16(18,19)20/h2-3,6,13H,4-5,7-10H2,1H3,(H,21,23)
• InChIKey: INZNAVOBVWEUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: 3,3,3-trifluoro-N-{[1-(3-fluoro-4-methylbenzyl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.625408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.041067053
• LogD (pH = 7.4): 1.7266358
• Log P: 2.723342
• 摩尔折射率: 80.3615 cm^3
• 极化性: 29.677364 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.87
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5