4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 519826
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(CCN1CC(CNC(=O)c2ccc(NC)cc2)CC1)(F)(F)F
• Canonical SMILES: CNc1ccc(cc1)C(=O)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-20-14-4-2-13(3-5-14)15(23)21-10-12-6-8-22(11-12)9-7-16(17,18)19/h2-5,12,20H,6-11H2,1H3,(H,21,23)
• InChIKey: MWORUYZEJLEOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.740687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1408488
• LogD (pH = 7.4): 0.655048
• Log P: 1.63811
• 摩尔折射率: 85.6981 cm^3
• 极化性: 30.916616 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.28
• LOG S: -3.55
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6