3-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}propan-1-ol

• ChemBase编号: 668535
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)Cc1ccc(c2c1c(OC)ccc2)OC
• InChI: InChI=1S/C20H28N2O3/c1-24-18-8-7-16(20-17(18)5-3-6-19(20)25-2)15-22-12-10-21(11-13-22)9-4-14-23/h3,5-8,23H,4,9-15H2,1-2H3
• InChIKey: WFNRSCGCCVDAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}propan-1-ol
• 别名: 3-{4-[(4,8-dimethoxy-1-naphthyl)methyl]piperazin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0656054
• LogD (pH = 7.4): 0.6874919
• Log P: 1.8057541
• 摩尔折射率: 101.1851 cm^3
• 极化性: 40.569263 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.66
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7