1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 387276
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(ncccn1)Oc1ccc(CNC2CN(Cc3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H28N4O2/c1-29-23-7-2-5-20(15-23)17-28-14-3-6-21(18-28)27-16-19-8-10-22(11-9-19)30-24-25-12-4-13-26-24/h2,4-5,7-13,15,21,27H,3,6,14,16-18H2,1H3
• InChIKey: GDYJVISPPYIQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056283657
• LogD (pH = 7.4): 1.8267695
• Log P: 3.8381684
• 摩尔折射率: 118.4632 cm^3
• 极化性: 46.206795 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.13
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7