4,4-difluoro-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 315983
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H23F2N3O4/c19-18(20)5-7-23(8-6-18)17(25)21-14-1-3-15(4-2-14)27-13-16(24)22-9-11-26-12-10-22/h1-4H,5-13H2,(H,21,25)
• InChIKey: XKUMXYXSTPMLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1367079
• LogD (pH = 7.4): 1.1367078
• Log P: 1.1367079
• 摩尔折射率: 94.2316 cm^3
• 极化性: 35.49351 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4