N-[4-(difluoromethoxy)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 582376
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C18H23F2N3O3/c19-17(20)26-15-7-5-14(6-8-15)21-18(25)23-11-3-4-13(12-23)16(24)22-9-1-2-10-22/h5-8,13,17H,1-4,9-12H2,(H,21,25)
• InChIKey: UISQSUJZKURCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-3-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3690746
• LogD (pH = 7.4): 2.3690746
• Log P: 2.3690748
• 摩尔折射率: 93.2477 cm^3
• 极化性: 34.74177 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4