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

• ChemBase编号: 716377
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N(Cc1c(OCC)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1OCC)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O2/c1-3-29-24-7-5-4-6-23(24)20-27(18-21-8-12-25-13-9-21)19-22-10-14-26(15-11-22)16-17-28-2/h4-9,12-13,22H,3,10-11,14-20H2,1-2H3
• InChIKey: XBRJHOAANJCHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2-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): -3.0719528
• LogD (pH = 7.4): 0.22336403
• Log P: 3.0610113
• 摩尔折射率: 119.5808 cm^3
• 极化性: 46.67199 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: -1.27
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8