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

• ChemBase编号: 834999
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC(CO)(C)C)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,16-26)15-25-12-9-17(10-13-25)21(27)24-18-5-7-19(8-6-18)28-20-4-3-11-23-14-20/h3-8,11,14,17,26H,9-10,12-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: FVPCCJUMCVLZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0128384
• LogD (pH = 7.4): 0.5257929
• Log P: 2.3217297
• 摩尔折射率: 110.6482 cm^3
• 极化性: 42.626904 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: 2.27
• LOG S: -3.13
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7