1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 402784
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-5-2-4-16(12-18)14-24-15-17(7-8-20(24)25)21(26)23-10-11-28-19-6-3-9-22-13-19/h2-6,9,12-13,17H,7-8,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: XWPPJJDLRFQBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(3-pyridinyloxy)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.011696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80791736
• LogD (pH = 7.4): 0.8762363
• Log P: 0.8771999
• 摩尔折射率: 104.0315 cm^3
• 极化性: 40.494423 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.7
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7