2-amino-2-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 703287
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: C(c1cnc(N2CC(NC(=O)C(N)(C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C(N)(C)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O/c1-14(2,19)13(23)21-11-4-3-7-22(9-11)12-6-5-10(8-20-12)15(16,17)18/h5-6,8,11H,3-4,7,9,19H2,1-2H3,(H,21,23)
• InChIKey: PGDZWDLIZWGLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0707692
• LogD (pH = 7.4): 0.6383743
• Log P: 1.9007509
• 摩尔折射率: 81.7886 cm^3
• 极化性: 30.275476 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3