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

• ChemBase编号: 395031
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N(Cc1cc(OCC)ccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)OCC)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O2/c1-3-29-24-6-4-5-23(17-24)20-27(18-21-7-11-25-12-8-21)19-22-9-13-26(14-10-22)15-16-28-2/h4-8,11-12,17,22H,3,9-10,13-16,18-20H2,1-2H3
• InChIKey: JMLMDDSUDDPAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3702831
• LogD (pH = 7.4): -0.22013187
• Log P: 3.0610113
• 摩尔折射率: 119.5808 cm^3
• 极化性: 46.671772 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.55
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8