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

• ChemBase编号: 514969
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N(Cc1ccc(cc1)CC)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)CC)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O/c1-3-21-4-6-22(7-5-21)18-27(19-23-8-12-25-13-9-23)20-24-10-14-26(15-11-24)16-17-28-2/h4-9,12-13,24H,3,10-11,14-20H2,1-2H3
• InChIKey: BKPOWLBOYCNWQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7297776
• LogD (pH = 7.4): 0.27477303
• Log P: 3.8198647
• 摩尔折射率: 118.0112 cm^3
• 极化性: 45.94484 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.13
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8