4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 428940
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(CC2COCC2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H25NO2/c1-14-3-2-4-17(11-14)20-16-5-8-18(9-6-16)12-15-7-10-19-13-15/h2-4,11,15-16H,5-10,12-13H2,1H3
• InChIKey: XHETVBSCKBZMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-(3-methylphenoxy)-1-(tetrahydro-3-furanylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9934117
• LogD (pH = 7.4): 0.34020945
• Log P: 2.374577
• 摩尔折射率: 81.6072 cm^3
• 极化性: 31.951923 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.74
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4