1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 400503
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-4-2-3-17(13-19)14-24-15-18(5-6-20(24)25)21(26)23-12-9-16-7-10-22-11-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14-15H2,1H3,(H,23,26)
• InChIKey: LHEKFYQEIXZSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(4-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.238942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1299895
• LogD (pH = 7.4): 1.2445484
• Log P: 1.2462846
• 摩尔折射率: 102.8469 cm^3
• 极化性: 39.800743 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6