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

• ChemBase编号: 831053
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC(c2ccccc2)C)CC1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H29N3O2/c1-20(21-6-3-2-4-7-21)19-29-16-13-22(14-17-29)26(30)28-23-9-11-24(12-10-23)31-25-8-5-15-27-18-25/h2-12,15,18,20,22H,13-14,16-17,19H2,1H3,(H,28,30)
• InChIKey: XYYHSQUZIJPWIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9274165
• LogD (pH = 7.4): 2.2637782
• Log P: 4.358304
• 摩尔折射率: 124.5704 cm^3
• 极化性: 47.8622 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: 4.32
• LOG S: -5.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7