4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine hydrochloride

• ChemBase编号: 15361
• 分子式: C15H22ClNO
• 平均质量: 267.79428
• 单一同位素质量: 267.13899201
• SMILES: c1c2c(cc(c1)OCC1CCNCC1)CCC2.Cl
• Canonical SMILES: N1CCC(CC1)COc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C15H21NO.ClH/c1-2-13-4-5-15(10-14(13)3-1)17-11-12-6-8-16-9-7-12;/h4-5,10,12,16H,1-3,6-9,11H2;1H
• InChIKey: AAVKFKFLRDJKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine hydrochloride
• IUPAC传统名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine hydrochloride
• 别名: 4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]piperidine hydrochloride

登记号

• MDL号: MFCD08445728
• PubChem SID: 160978668
• PubChem CID: 45074927

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30380183
• LogD (pH = 7.4): 0.15696894
• Log P: 2.927619
• 摩尔折射率: 70.3768 cm^3
• 极化性: 27.509348 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false