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

• ChemBase编号: 367321
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H20FN3O4/c20-13-4-3-5-14(10-13)27-12-18(25)23-9-7-15(17(24)11-23)22-19(26)16-6-1-2-8-21-16/h1-6,8,10,15,17,24H,7,9,11-12H2,(H,22,26)/t15-,17-/m1/s1
• InChIKey: QZLJCGTUHPOSLU-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43873432
• LogD (pH = 7.4): 0.43875107
• Log P: 0.43875137
• 摩尔折射率: 94.5021 cm^3
• 极化性: 36.293583 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5