2,6-dimethoxy-4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol

• ChemBase编号: 613940
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(OC)c(c(c1)OC)O)CC1CCN(CC1)C
• InChI: InChI=1S/C25H36N2O4/c1-26-12-9-20(10-13-26)17-27(14-11-19-5-7-22(29-2)8-6-19)18-21-15-23(30-3)25(28)24(16-21)31-4/h5-8,15-16,20,28H,9-14,17-18H2,1-4H3
• InChIKey: OICCTGXNBSNSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)phenol
• 别名: 2,6-dimethoxy-4-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.723497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0775979
• LogD (pH = 7.4): -0.4756752
• Log P: 2.5587244
• 摩尔折射率: 125.6079 cm^3
• 极化性: 48.74371 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -1.53
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7