N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 424525
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-2-25-16-6-5-14(13-15(16)22-9-3-4-10-22)21-17(24)23-11-7-18(19,20)8-12-23/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,21,24)
• InChIKey: DWEIUTUESFFGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.820969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5551422
• LogD (pH = 7.4): 3.555142
• Log P: 3.5551422
• 摩尔折射率: 101.9579 cm^3
• 极化性: 34.759514 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.91
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4