[(3,4-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 485037
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N(Cc1cc(c(cc1)OC)OC)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O3/c1-28-15-14-26-12-8-21(9-13-26)18-27(17-20-6-10-25-11-7-20)19-22-4-5-23(29-2)24(16-22)30-3/h4-7,10-11,16,21H,8-9,12-15,17-19H2,1-3H3
• InChIKey: NIHFAVXDLGVWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (3,4-dimethoxybenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.827353
• LogD (pH = 7.4): -0.6326
• Log P: 2.5465322
• 摩尔折射率: 121.2954 cm^3
• 极化性: 47.33243 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -0.73
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8