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

• ChemBase编号: 441763
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(c(C(=O)N)cccn1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)11-5-6-14(23-9-11)25-8-2-3-12(10-25)24-16-13(15(21)26)4-1-7-22-16/h1,4-7,9,12H,2-3,8,10H2,(H2,21,26)(H,22,24)
• InChIKey: CKORETKLDTXNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5692208
• LogD (pH = 7.4): 2.9472365
• Log P: 2.9534123
• 摩尔折射率: 93.3459 cm^3
• 极化性: 32.883335 Å^3
• 极化表面积: 84.14 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: 3.73
• LOG S: -5.05
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4