N-[2-(2-chlorophenoxy)ethyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 474391
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(CC(C(=O)NCCOc2c(Cl)cccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCOc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-16-7-3-4-8-17(16)25-12-11-21-19(24)14-9-10-18(23)22(13-14)15-5-1-2-6-15/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,21,24)
• InChIKey: JIKITYLSXJMHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8435135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4868166
• LogD (pH = 7.4): 2.486817
• Log P: 2.4868171
• 摩尔折射率: 96.3306 cm^3
• 极化性: 37.819393 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: 2.52
• LOG S: -4.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6