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

• ChemBase编号: 566562
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCOc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c25-20-9-8-18(16-24(20)13-10-17-5-2-1-3-6-17)21(26)23-12-14-27-19-7-4-11-22-15-19/h1-7,11,15,18H,8-10,12-14,16H2,(H,23,26)
• InChIKey: CSXZHPKYNAOATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2918625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2542498
• LogD (pH = 7.4): 1.3225688
• Log P: 1.3235323
• 摩尔折射率: 102.3233 cm^3
• 极化性: 39.807323 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8