2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 356476
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)CNC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CNCC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-18-8-13(22)20-11-3-2-6-21(9-11)12-5-4-10(7-19-12)14(15,16)17/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,20,22)
• InChIKey: ZKXNXDSZBLVCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: N~2~-methyl-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.56517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8271465
• LogD (pH = 7.4): -0.08542888
• Log P: 1.3318012
• 摩尔折射率: 77.356 cm^3
• 极化性: 28.462109 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4