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

• ChemBase编号: 466254
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(C)(C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,3)16-25-13-10-17(11-14-25)21(26)24-18-6-8-19(9-7-18)27-20-5-4-12-23-15-20/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,24,26)
• InChIKey: VNWQETZVFMTBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14465135
• LogD (pH = 7.4): 1.3875524
• Log P: 3.6025007
• 摩尔折射率: 108.8735 cm^3
• 极化性: 42.014412 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6