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

• ChemBase编号: 347154
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C1CN(CC(CO)(C)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: OCC(CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,16-26)15-25-12-6-7-17(14-25)21(27)24-19-9-3-4-10-20(19)28-18-8-5-11-23-13-18/h3-5,8-11,13,17,26H,6-7,12,14-16H2,1-2H3,(H,24,27)
• InChIKey: GQYBMVAZVXHMMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8748356
• LogD (pH = 7.4): 0.6333323
• Log P: 2.477637
• 摩尔折射率: 110.4942 cm^3
• 极化性: 42.62882 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7