N-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 468365
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1CCC(CC1)(O)c1ccccc1)F
• InChI: InChI=1S/C19H20F2N2O3/c20-17(21)26-16-8-6-15(7-9-16)22-18(24)23-12-10-19(25,11-13-23)14-4-2-1-3-5-14/h1-9,17,25H,10-13H2,(H,22,24)
• InChIKey: XJKGVQJODXPPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.614687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.060151
• LogD (pH = 7.4): 3.0601509
• Log P: 3.060151
• 摩尔折射率: 94.0897 cm^3
• 极化性: 35.183083 Å^3
• 极化表面积: 61.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 61.8 Å^2