N-[(3R,4R)-1-[2-(3,5-difluorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 494315
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H19F2N3O3/c20-14-7-12(8-15(21)10-14)9-18(26)24-6-3-16(17(25)11-24)23-19(27)13-1-4-22-5-2-13/h1-2,4-5,7-8,10,16-17,25H,3,6,9,11H2,(H,23,27)/t16-,17-/m1/s1
• InChIKey: GPHOLOJPCWFYIH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(3,5-difluorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(3,5-difluorophenyl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(3,5-difluorophenyl)acetyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5099547
• LogD (pH = 7.4): 0.5130001
• Log P: 0.51303923
• 摩尔折射率: 93.8503 cm^3
• 极化性: 35.319645 Å^3
• 极化表面积: 82.53 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: 0.36
• LOG S: -2.24
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4