2-methoxy-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 682188
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-26-22-9-6-17(14-21(22)25)16-23-10-12-24(13-11-23)20-8-7-18-4-2-3-5-19(18)15-20/h2-6,9,14,20,25H,7-8,10-13,15-16H2,1H3
• InChIKey: CVMXAMLKFPSFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-methoxy-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.90253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.744949
• LogD (pH = 7.4): 2.4038157
• Log P: 3.5681658
• 摩尔折射率: 106.0433 cm^3
• 极化性: 41.075706 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.86
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4