{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 499488
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: C1CCN(CC1)C1(CNCc2ccc(cc2)Oc2ncccn2)Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-4-15-30(16-5-1)26(17-22-7-2-3-8-23(22)18-26)20-27-19-21-9-11-24(12-10-21)31-25-28-13-6-14-29-25/h2-3,6-14,27H,1,4-5,15-20H2
• InChIKey: FXNSJYDSOIAZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl}({[4-(pyrimidin-2-yloxy)phenyl]methyl})amine
• 别名: 1-[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]-N-[4-(2-pyrimidinyloxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91942286
• LogD (pH = 7.4): 2.3035614
• Log P: 4.6927266
• 摩尔折射率: 124.5552 cm^3
• 极化性: 48.350464 Å^3
• 极化表面积: 50.28 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: 4.49
• LOG S: -4.7
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7