3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase编号: 327823
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(Cc2ccc(Oc3cc(c(cc3)C)C)cc2)CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)Cc1ccc(cc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O2/c1-18-4-7-22(16-19(18)2)26-21-8-5-20(6-9-21)17-24-13-11-23(12-14-24)10-3-15-25/h4-9,16,25H,3,10-15,17H2,1-2H3
• InChIKey: WCOOQYRJGSNETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[4-(3,4-dimethylphenoxy)phenyl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-{4-[4-(3,4-dimethylphenoxy)benzyl]piperazin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8998935
• LogD (pH = 7.4): 2.669004
• Log P: 3.6587498
• 摩尔折射率: 108.1317 cm^3
• 极化性: 41.884945 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7