N-[(3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 331659
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(OC(F)F)cc1)O)c1ncccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)F
• InChI: InChI=1S/C19H21F2N3O3/c20-19(21)27-14-6-4-13(5-7-14)11-24-10-8-15(17(25)12-24)23-18(26)16-3-1-2-9-22-16/h1-7,9,15,17,19,25H,8,10-12H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: UTFOTCKPAMRLTJ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11969879
• LogD (pH = 7.4): 1.5808635
• Log P: 2.0458117
• 摩尔折射率: 95.1371 cm^3
• 极化性: 36.34464 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.38
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6