1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

• ChemBase编号: 187079
• 分子式: C27H28N2O
• 平均质量: 396.52402
• 单一同位素质量: 396.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCC(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)CC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H28N2O/c30-27(24-13-3-1-4-14-24,25-15-5-2-6-16-25)18-8-10-21-29-20-9-7-17-26(29)23-12-11-19-28-22-23/h1-6,11-16,19,22,26,30H,7,9,17-18,20-21H2
• InChIKey: OMEHVOYIAJGHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol
• IUPAC传统名: 1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

登记号

• PubChem SID: 164242989
• PubChem CID: 3756482

理论计算性质

• Acid pKa: 13.061776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9162028
• LogD (pH = 7.4): 4.5797744
• Log P: 4.973269
• 摩尔折射率: 122.8527 cm^3
• 极化性: 47.4081 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds