2-phenoxy-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 449502
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)COc2ccccc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(17-26-21-8-2-1-3-9-21)24-14-12-23(13-15-24)20-11-10-18-6-4-5-7-19(18)16-20/h1-9,20H,10-17H2
• InChIKey: LALYJMOPEIOLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-phenoxy-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(phenoxyacetyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

理论计算性质

JChem

• Acid pKa: 16.563078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1685678
• LogD (pH = 7.4): 2.870457
• Log P: 3.3384454
• 摩尔折射率: 103.2199 cm^3
• 极化性: 40.146698 Å^3
• 极化表面积: 32.78 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: 3.54
• LOG S: -4.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4