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

• ChemBase编号: 588085
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)11-4-5-15(22-9-11)24-8-6-12(14(25)10-24)23-16(26)13-3-1-2-7-21-13/h1-5,7,9,12,14,25H,6,8,10H2,(H,23,26)/t12-,14-/m1/s1
• InChIKey: KVDMGACVNSISRS-TZMCWYRMSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5138091
• LogD (pH = 7.4): 1.6950759
• Log P: 1.6980053
• 摩尔折射率: 88.6812 cm^3
• 极化性: 32.41238 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4