2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 406261
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C27H34N2O4/c1-31-23-14-20(15-24(16-23)32-2)17-29-12-11-28(18-22(29)10-13-30)19-26-25-7-5-4-6-21(25)8-9-27(26)33-3/h4-9,14-16,22,30H,10-13,17-19H2,1-3H3
• InChIKey: RHMXUWVKIMHISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(2-methoxy-1-naphthyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7384351
• LogD (pH = 7.4): 2.5118601
• Log P: 3.432323
• 摩尔折射率: 131.9311 cm^3
• 极化性: 52.67814 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -2.44
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6