4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase编号: 47024
• 分子式: C21H27Cl2NO
• 平均质量: 380.35118
• 单一同位素质量: 379.14696985
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OCC2CCNCC2)cc1)Cl.Cl
• Canonical SMILES: Clc1cc(ccc1OCC1CCNCC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C21H26ClNO.ClH/c1-21(2,17-6-4-3-5-7-17)18-8-9-20(19(22)14-18)24-15-16-10-12-23-13-11-16;/h3-9,14,16,23H,10-13,15H2,1-2H3;1H
• InChIKey: CEYLFRUEEKYYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC传统名: 4-[2-chloro-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• 别名: 4-{[2-Chloro-4-(1-methyl-1-phenylethyl)phenoxy]-methyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560911
• PubChem SID: 162051787
• PubChem CID: 53410031

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9714175
• LogD (pH = 7.4): 2.4321883
• Log P: 5.2028384
• 摩尔折射率: 111.5557 cm^3
• 极化性: 39.790195 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false