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

• ChemBase编号: 626154
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cc(Cl)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClFN2O2/c22-18-5-1-3-15(11-18)9-10-24-21(27)17-7-8-20(26)25(14-17)13-16-4-2-6-19(23)12-16/h1-6,11-12,17H,7-10,13-14H2,(H,24,27)
• InChIKey: SJBQQQLPJVUYCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402926
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3683748
• LogD (pH = 7.4): 3.3683748
• Log P: 3.3683748
• 摩尔折射率: 103.5618 cm^3
• 极化性: 39.726307 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6