N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 551970
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)10-1-2-14(22-7-10)24-6-3-11(13(25)9-24)23-15(26)12-8-20-4-5-21-12/h1-2,4-5,7-8,11,13,25H,3,6,9H2,(H,23,26)/t11-,13-/m1/s1
• InChIKey: WQUUOYYMVNOSHN-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2961534
• LogD (pH = 7.4): 0.47740337
• Log P: 0.48033288
• 摩尔折射率: 86.5243 cm^3
• 极化性: 31.60713 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4