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

• ChemBase编号: 833779
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c1(c(C(=O)NC)cccn1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CNC(=O)c1cccnc1NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c1-22-17(27)14-5-2-8-23-16(14)25-13-4-3-9-26(11-13)15-7-6-12(10-24-15)18(19,20)21/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,22,27)(H,23,25)
• InChIKey: GQVPJCWRBKGRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7966156
• LogD (pH = 7.4): 3.1709878
• Log P: 3.1770883
• 摩尔折射率: 98.2426 cm^3
• 极化性: 34.698288 Å^3
• 极化表面积: 70.15 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: 4.11
• LOG S: -5.48
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4