1-(2-phenylethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 466787
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(C1N(CCc2ccccc2)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCc1ccccc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c29-25(24-10-4-5-17-28(24)18-15-20-7-2-1-3-8-20)27-21-11-13-22(14-12-21)30-23-9-6-16-26-19-23/h1-3,6-9,11-14,16,19,24H,4-5,10,15,17-18H2,(H,27,29)
• InChIKey: ZEKLKLLHCAWHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-phenylethyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.691265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1044397
• LogD (pH = 7.4): 3.88885
• Log P: 4.460526
• 摩尔折射率: 119.6888 cm^3
• 极化性: 46.018055 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: 4.99
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7