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

• ChemBase编号: 649410
• 分子式: C20H18F3N5O
• 平均质量: 401.3850296
• 单一同位素质量: 401.14634488
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O/c21-20(22,23)13-6-7-17(26-11-13)28-10-2-3-14(12-28)27-19(29)15-4-1-5-16-18(15)25-9-8-24-16/h1,4-9,11,14H,2-3,10,12H2,(H,27,29)
• InChIKey: YXUFEKSBLGNYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8153193
• LogD (pH = 7.4): 3.0003517
• Log P: 3.0033576
• 摩尔折射率: 101.2846 cm^3
• 极化性: 38.228752 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.53
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3