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

• ChemBase编号: 432154
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CCC(F)(F)F)CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c15-14(16,17)5-8-20-7-4-10(12(21)9-20)19-13(22)11-3-1-2-6-18-11/h1-3,6,10,12,21H,4-5,7-9H2,(H,19,22)/t10-,12-/m1/s1
• InChIKey: AWDZDSBEOPXIPJ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.398652
• LogD (pH = 7.4): 0.18734586
• Log P: 0.4771905
• 摩尔折射率: 73.9543 cm^3
• 极化性: 27.813543 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5