N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 652534
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2ncccn2)CC(NCc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H26N4O/c1-25-19-12-16-6-2-5-15(16)11-17(19)13-23-18-7-3-10-24(14-18)20-21-8-4-9-22-20/h4,8-9,11-12,18,23H,2-3,5-7,10,13-14H2,1H3
• InChIKey: WDWJRRSOYUCSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5205533
• LogD (pH = 7.4): 2.054476
• Log P: 3.512214
• 摩尔折射率: 100.9895 cm^3
• 极化性: 38.27525 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.6
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4