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

• ChemBase编号: 333128
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(c(OC)ccc1)OC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1OC)OC)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O3/c1-28-16-15-26-13-9-21(10-14-26)18-27(17-20-7-11-25-12-8-20)19-22-5-4-6-23(29-2)24(22)30-3/h4-8,11-12,21H,9-10,13-19H2,1-3H3
• InChIKey: GLOOJLHSMFUCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,3-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): -3.0761995
• LogD (pH = 7.4): 0.1945735
• Log P: 2.5465322
• 摩尔折射率: 121.2954 cm^3
• 极化性: 47.332672 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: -1.22
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8