N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 378679
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2ccc(F)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O4/c22-17-5-7-18(8-6-17)29-14-10-23-21(28)16-4-9-20(27)25(15-16)13-2-12-24-11-1-3-19(24)26/h5-8,16H,1-4,9-15H2,(H,23,28)
• InChIKey: QLZRNAZDYCLMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[2-(4-fluorophenoxy)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20327374
• LogD (pH = 7.4): 0.20327394
• Log P: 0.20327397
• 摩尔折射率: 105.38 cm^3
• 极化性: 40.543854 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9