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

• ChemBase编号: 374092
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nccs1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1nccs1
• InChI: InChI=1S/C19H23N3O3S/c1-25-16-4-2-3-14(11-16)12-22-13-15(5-6-18(22)23)19(24)21-8-7-17-20-9-10-26-17/h2-4,9-11,15H,5-8,12-13H2,1H3,(H,21,24)
• InChIKey: ARUKSSYDGNEYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1438835
• LogD (pH = 7.4): 1.1442629
• Log P: 1.1442678
• 摩尔折射率: 99.4836 cm^3
• 极化性: 38.50781 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: 0.87
• LOG S: -3.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6