{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 824124
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N(Cc1c(OCC=C)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1OCC=C)Cc1ccncc1
• InChI: InChI=1S/C25H35N3O2/c1-3-17-30-25-7-5-4-6-24(25)21-28(19-22-8-12-26-13-9-22)20-23-10-14-27(15-11-23)16-18-29-2/h3-9,12-13,23H,1,10-11,14-21H2,2H3
• InChIKey: UAWYRCWCHYTAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(allyloxy)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6945958
• LogD (pH = 7.4): 0.6013785
• Log P: 3.4354532
• 摩尔折射率: 123.9949 cm^3
• 极化性: 48.280125 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -1.31
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 11