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

• ChemBase编号: 454404
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(OC)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-8-3-2-6-17(20)11-12-24-22(27)18-9-10-21(26)25(15-18)14-16-5-4-7-19(23)13-16/h2-8,13,18H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: QOLAYUYSONMAAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606659
• LogD (pH = 7.4): 2.606659
• Log P: 2.606659
• 摩尔折射率: 105.2202 cm^3
• 极化性: 40.36601 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: 2.67
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6