3-{1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidin-2-yl}pyridine

• ChemBase编号: 217451
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1cc2c(cc1)CCC2
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)CCOc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2
• InChIKey: ZTWYFGQMBYHVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidin-2-yl}pyridine

登记号

• PubChem SID: 164273361
• PubChem CID: 16407485

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3424072
• LogD (pH = 7.4): 3.0844991
• Log P: 4.2588387
• 摩尔折射率: 97.6894 cm^3
• 极化性: 38.053093 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 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