N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanediamide

• ChemBase编号: 314675
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C(C(NC(=O)CCC(=O)NC1CCCC1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)15(11-4-3-9-20-10-11)22-14(24)8-7-13(23)21-12-5-1-2-6-12/h3-4,9-10,12,15H,1-2,5-8H2,(H,21,23)(H,22,24)
• InChIKey: WCLORMRCZGCQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-(2,2,2-trifluoro-1-pyridin-3-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 9.348582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2502242
• LogD (pH = 7.4): 1.3061931
• Log P: 1.3113497
• 摩尔折射率: 80.964 cm^3
• 极化性: 30.73409 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.51
• LOG S: -1.69
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6