[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 426980
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(ncccn1)Oc1ccc(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(cc1)Oc1ncccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C27H34N4O2/c1-30-17-12-24(13-18-30)21-31(19-14-22-4-8-25(32-2)9-5-22)20-23-6-10-26(11-7-23)33-27-28-15-3-16-29-27/h3-11,15-16,24H,12-14,17-21H2,1-2H3
• InChIKey: HEMDTEGFGVFDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-[4-(2-pyrimidinyloxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2493584
• LogD (pH = 7.4): 0.0053967237
• Log P: 4.5130754
• 摩尔折射率: 133.5517 cm^3
• 极化性: 51.664547 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -1.52
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9