1-cyclopropyl-N-[2-(2-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 846939
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(CC(C(=O)NCCOc2c(F)cccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCOc1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c18-14-3-1-2-4-15(14)23-10-9-19-17(22)12-5-8-16(21)20(11-12)13-6-7-13/h1-4,12-13H,5-11H2,(H,19,22)
• InChIKey: MXIOKEUOMOCDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(2-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(2-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(2-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.727401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1363368
• LogD (pH = 7.4): 1.1363369
• Log P: 1.1363369
• 摩尔折射率: 82.5402 cm^3
• 极化性: 31.945866 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6