N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide

• ChemBase编号: 432305
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: C(c1ncc(CN2CC(CNC(=O)CC=C)CC2)cc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)NCC1CCN(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-2-3-15(23)21-9-13-6-7-22(11-13)10-12-4-5-14(20-8-12)16(17,18)19/h2,4-5,8,13H,1,3,6-7,9-11H2,(H,21,23)
• InChIKey: NQMRULLKQKNMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide
• IUPAC传统名: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide
• 别名: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide

理论计算性质

JChem

• Acid pKa: 15.421736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7378764
• LogD (pH = 7.4): 1.0362194
• Log P: 1.8893987
• 摩尔折射率: 82.2613 cm^3
• 极化性: 30.670872 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6