1-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 693705
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(C1CN(CCc2ccccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1ccccc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c29-25(21-10-7-16-28(19-21)17-14-20-8-2-1-3-9-20)27-23-12-4-5-13-24(23)30-22-11-6-15-26-18-22/h1-6,8-9,11-13,15,18,21H,7,10,14,16-17,19H2,(H,27,29)
• InChIKey: UMDWUBFPGJPKCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.218351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78528863
• LogD (pH = 7.4): 2.2736547
• Log P: 4.1492386
• 摩尔折射率: 119.9448 cm^3
• 极化性: 46.020138 Å^3
• 极化表面积: 54.46 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: 4.05
• LOG S: -4.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7