1-[(3-methoxyphenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 852452
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(nccc1)c1ccc(CNC2CN(Cc3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H28N4O/c1-28-23-7-2-5-20(15-23)17-26-13-3-6-21(18-26)24-16-19-8-10-22(11-9-19)27-14-4-12-25-27/h2,4-5,7-12,14-15,21,24H,3,6,13,16-18H2,1H3
• InChIKey: ADIQXFNFRODBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16599016
• LogD (pH = 7.4): 1.5143794
• Log P: 3.6684241
• 摩尔折射率: 113.9738 cm^3
• 极化性: 44.77708 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.7
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6