1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 459454
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClFN2O3/c22-17-4-1-15(2-5-17)13-25-14-16(3-10-20(25)26)21(27)24-11-12-28-19-8-6-18(23)7-9-19/h1-2,4-9,16H,3,10-14H2,(H,24,27)
• InChIKey: AKZVOEXIVKZONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.99929
• LogD (pH = 7.4): 2.9992902
• Log P: 2.9992902
• 摩尔折射率: 104.7464 cm^3
• 极化性: 40.435593 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7