3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 742105
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(C(NC(=O)CCC1CCN(CC1)C)c1cnccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CCC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H22F3N3O/c1-22-9-6-12(7-10-22)4-5-14(23)21-15(16(17,18)19)13-3-2-8-20-11-13/h2-3,8,11-12,15H,4-7,9-10H2,1H3,(H,21,23)
• InChIKey: ANISVLWSDYWZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.04733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5881314
• LogD (pH = 7.4): -0.18437085
• Log P: 1.1232224
• 摩尔折射率: 81.841 cm^3
• 极化性: 30.932903 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6